Compound details

Latifoloside I

Compound ID	CDAMM01264
Common name	Latifoloside I
IUPAC name	2-[2-[[8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular formula	C₄₈H₈₀O₁₇

Experimental data

Retention time	18.53
Adduct	[M+H]+
Actual mz	929.54
Theoretical mz	929.547
Error	7.5
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8874

Identifiers and class information

Inchi key	VPTBQYATMPQFPI-BQTQZFCMNA-N
Smiles	OCC1OC(OC2CC3(CO)CCC4(C(=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(C)(C)C6CCC54C)C3C(C)C2C)C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00033107
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85287133
PlantCyc ID
UNPD ID	UNPD13009
Coconut ID	CNP0125277
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	14
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	20
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	929.15
Computed dipole moment(dipole)	6.587
Total solvent accessible surface area (SASA)	1099.99
Hydrophobic component of SASA (FOSA)	717.058
Hydrophilic component of SASA (FISA)	368.719
Pie component of the SASA (PISA)	14.214
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2479.02
Number of hydrogen bond donors (donorHB)	11
Number of hydrogen bond acceptors (accptHB)	28.9
Free energy of solvation of dipole (dip^2/V)	0.0175007
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0871375
Globularity descriptor (glob)	0.805309
Predicted polarizability in cubic angstroms (QPpolrz)	80.35
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.296
Predicted octanol/gas partition coefficient (QPlogPoct)	60.027
Predicted water/gas partition coefficient (QPlogPw)	45.136
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.575
Predicted aqueous solubility (QPlogS)	-2.967
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.795
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.75
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.157
Predicted brain/blood partition coefficient (QPlogBB)	-4.432
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.98
Predicted skin permeability, log Kp (QPlogKp)	-6.345
PM3 calculated ionization potential (IP(ev))	9.663
PM3 calculated electron affinity (EA(eV))	-0.661
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	-1.018
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	265.065
Number of nitrogen and oxygen atoms (#NandO)	17
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q16853	AOC3	Amine oxidase, copper containing	T69619	SwissTargetPrediction
P11940	PABPC1	Polyadenylate-binding protein 1	T58679	SwissTargetPrediction
Q15125	EBP	Anti-estrogen binding site (AEBS)	T25317	SwissTargetPrediction
O00754	MAN2B1	Lysosomal alpha-mannosidase	T63156	SwissTargetPrediction
P06280	GLA	Alpha-galactosidase A	T61339	SwissTargetPrediction
P14555	PLA2G2A	Phospholipase A2 group IIA	T19160	SwissTargetPrediction
P04054	PLA2G1B	Phospholipase A2 group 1B	T31479	SwissTargetPrediction
P16278	GLB1	Beta-galactosidase (by homology)	T73134	SwissTargetPrediction
Q16739	UGCG	Ceramide glucosyltransferase	T14908	SwissTargetPrediction
O43451	MGAM	Maltase-glucoamylase	T92777	SwissTargetPrediction
P10253	GAA	Lysosomal alpha-glucosidase (by homology)	T31514	SwissTargetPrediction and SEA
P06280	GLA	Alpha-galactosidase A	T61339	SwissTargetPrediction and SEA
P06280	GLA	Alpha-galactosidase A	T61339	SwissTargetPrediction and SEA
P28223	HTR2A	Serotonin 2a (5-HT2a) receptor	T32060	SwissTargetPrediction
P42262	GRIA2	Glutamate receptor ionotropic, AMPA 2	T42392	SwissTargetPrediction
P29350	PTPN6	Protein-tyrosine phosphatase 1C	T98264	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SEA
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P03956	MMP1	Matrix metalloproteinase 1	T52450	SwissTargetPrediction
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
O14965	AURKA	Serine/threonine-protein kinase Aurora-A	T87675	SwissTargetPrediction
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P04062	GBA	Beta-glucocerebrosidase	T84173	SwissTargetPrediction
P06737	PYGL	Liver glycogen phosphorylase	T19184	SwissTargetPrediction
P50281	MMP14	Matrix metalloproteinase 14	T65019	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SEA
P78527	PRKDC	DNA-dependent protein kinase	T81735	SwissTargetPrediction
P37023	ACVRL1	Serine/threonine-protein kinase receptor R3	T36959	SwissTargetPrediction
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
Q9NRA0	SPHK2	Sphingosine kinase 2	T31989	SwissTargetPrediction
Q9UMJ8	GBA1	Lysosomal acid glucosylceramidase	T63243	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T69619	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q16853	AOC3
T58679	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11940	PABPC1
T25317	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q15125	EBP
T63156	DI0242	Lysosomal disease	[ICD-11: 5C56]	O00754	MAN2B1
T61339	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P06280	GLA
T19160	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P14555	PLA2G2A
T31479	DI0230	Leishmaniasis	[ICD-11: 1F54]	P04054	PLA2G1B
T31479	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P04054	PLA2G1B
T31479	DI0367	Rosacea	[ICD-11: ED90]	P04054	PLA2G1B
T31479	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P04054	PLA2G1B
T73134	DI0242	Lysosomal disease	[ICD-11: 5C56]	P16278	GLB1
T14908	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q16739	UGCG
T14908	DI0257	Metabolic disorder	[ICD-11: 5C50-5D2Z]	Q16739	UGCG
T92777	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	O43451	MGAM
T92777	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	O43451	MGAM
T31514	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P10253	GAA
T61339	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P06280	GLA
T61339	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P06280	GLA
T32060	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P28223	HTR2A
T32060	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	P28223	HTR2A
T32060	DI0073	Cerebral ischaemia	[ICD-11: 8B1Z]	P28223	HTR2A
T32060	DI0270	Mood disorder	[ICD-11: 6A60-6E23]	P28223	HTR2A
T32060	DI0331	Parkinsonism	[ICD-11: 8A00]	P28223	HTR2A
T32060	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P28223	HTR2A
T32060	DI0370	Schizophrenia	[ICD-11: 6A20]	P28223	HTR2A
T42392	DI0298	Neuropathy	[ICD-11: 8C0Z]	P42262	GRIA2
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T49156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P17706	PTPN2
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T52450	DI0238	Lung cancer	[ICD-11: 2C25]	P03956	MMP1
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3
T87675	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	O14965	AURKA
T87675	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	O14965	AURKA
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T84173	DI0257	Metabolic disorder	[ICD-11: 5C50-5D2Z]	P04062	GBA
T65019	DI0178	Hepatic fibrosis/cirrhosis	[ICD-11: DB93]	P50281	MMP14
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T81735	DI0360	Rectum cancer	[ICD-11: 2B92]	P78527	PRKDC
T81735	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P78527	PRKDC
T36959	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P37023	ACVRL1
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T31989	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9NRA0	SPHK2
T63243	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q9UMJ8	GBA1