Compound ID	CDAMM01698
Common name	Ilicifolinoside A
IUPAC name	2-(hydroxymethyl)-6-(4-hydroxy-2-methylbut-2-enoxy)oxane-3,4,5-triol
Molecular formula	C₁₁H₂₀O₇

Experimental data

Retention time	3.1
Adduct	[M+H]+
Actual mz	265.132
Theoretical mz	265.128
Error	12.16
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.5857

Identifiers and class information

Inchi key	CCMAOVDWTXGECN-KXFIGUGUNA-N
Smiles	OCC=C(C)COC1OC(CO)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

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

External sources

HMDB ID	HMDB0041186
KNApSAcK ID	C00049177
FooDB ID	FDB021082
DrugBank ID
ChEBI ID
Pubchem Compound ID	76537460
PlantCyc ID
UNPD ID	UNPD112919
Coconut ID	CNP0208874
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)	264.275
Computed dipole moment(dipole)	2.379
Total solvent accessible surface area (SASA)	511.275
Hydrophobic component of SASA (FOSA)	289.374
Hydrophilic component of SASA (FISA)	208.329
Pie component of the SASA (PISA)	13.572
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	872.342
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	11.9
Free energy of solvation of dipole (dip^2/V)	0.0064869
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0520448
Globularity descriptor (glob)	0.863579
Predicted polarizability in cubic angstroms (QPpolrz)	22.466
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.012
Predicted octanol/gas partition coefficient (QPlogPoct)	20.702
Predicted water/gas partition coefficient (QPlogPw)	19.297
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.426
Predicted aqueous solubility (QPlogS)	-1.241
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.642
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.804
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	104.788
Predicted brain/blood partition coefficient (QPlogBB)	-1.902
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	43.194
Predicted skin permeability, log Kp (QPlogKp)	-4.351
PM3 calculated ionization potential (IP(ev))	9.797
PM3 calculated electron affinity (EA(eV))	-0.744
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-1.124
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	54.757
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)	122.411
Number of nitrogen and oxygen atoms (#NandO)	7
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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P16278	GLB1	Beta-galactosidase (by homology)	T73134	SEA
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
P14679	TYR	Tyrosinase	T97035	SEA
P06865	HEXA	Beta-hexosaminidase subunit alpha	T63196	SEA
P07686	HEXB	Beta-N-acetyl-D-hexosaminidase-A/B	T63197	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
Q15391	P2RY14	Purinergic receptor P2Y14	T16555	SEA
P11717	IGF2R	Insulin-like growth factor II receptor	T59550	SEA
Q07108	CD69	Early activation antigen CD69	T48780	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T73134	DI0242	Lysosomal disease	[ICD-11: 5C56]	P16278	GLB1
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
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T63196	DI0242	Lysosomal disease	[ICD-11: 5C56]	P06865	HEXA
T63197	DI0242	Lysosomal disease	[ICD-11: 5C56]	P07686	HEXB
T59550	DI0146	Fibrosis	[ICD-11: GA14-GC01]	P11717	IGF2R
T59550	DI0368	Sarcoidosis	[ICD-11: 4B20]	P11717	IGF2R
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1