Compound ID	CDAMM01758
Common name	(4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside
IUPAC name	3-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
Molecular formula	C₂₁H₃₄O₈

Experimental data

Retention time	3.1
Adduct	[M+H]+
Actual mz	415.234
Theoretical mz	415.232
Error	5.36
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.0333

Identifiers and class information

Inchi key	FSQYQQPZIHCQMQ-UHFFFAOYNA-N
Smiles	O=C1C=C(C)C2(CCC(C2)C(O)(C)COC3OC(CO)C(O)C(O)C3O)C(C)C1
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0030895
KNApSAcK ID
FooDB ID	FDB002859
DrugBank ID
ChEBI ID
Pubchem Compound ID	131751091
PlantCyc ID
UNPD ID	UNPD107092
Coconut ID	CNP0400520
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	10
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	414.495
Computed dipole moment(dipole)	6.139
Total solvent accessible surface area (SASA)	685.31
Hydrophobic component of SASA (FOSA)	416.473
Hydrophilic component of SASA (FISA)	241.082
Pie component of the SASA (PISA)	27.756
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1284.2
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	12.95
Free energy of solvation of dipole (dip^2/V)	0.0293493
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.042254
Globularity descriptor (glob)	0.833743
Predicted polarizability in cubic angstroms (QPpolrz)	39.084
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.165
Predicted octanol/gas partition coefficient (QPlogPoct)	27.61
Predicted water/gas partition coefficient (QPlogPw)	21.07
Predicted octanol/water partition coefficient (QPlogPo/w)	0.105
Predicted aqueous solubility (QPlogS)	-3.011
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.734
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.355
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	51.253
Predicted brain/blood partition coefficient (QPlogBB)	-2.351
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	19.939
Predicted skin permeability, log Kp (QPlogKp)	-4.905
PM3 calculated ionization potential (IP(ev))	10.069
PM3 calculated electron affinity (EA(eV))	0.162
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.634
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	58.163
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)	150.543
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
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
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP