Compound ID	CDAMM00926
Common name	Tuberoside
IUPAC name	2-[[17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₃₄H₅₆O₈

Experimental data

Retention time	15.23
Adduct	[M+H]+
Actual mz	593.414
Theoretical mz	593.405
Error	14.36
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1609

Identifiers and class information

Inchi key	OHZYISZWOVEBCJ-BQYQJAHWNA-N
Smiles	OCC1OC(OC2CCC3(C)C4C(=CC(O)C3(O)C2)C5CCC(C(C=CC(C)C(C)C)C)C5(C)CC4)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0039054
KNApSAcK ID
FooDB ID	FDB018552
DrugBank ID
ChEBI ID
Pubchem Compound ID	77911424
PlantCyc ID
UNPD ID	UNPD128642
Coconut ID	CNP0182737
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	13
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	592.812
Computed dipole moment(dipole)	2.431
Total solvent accessible surface area (SASA)	937.593
Hydrophobic component of SASA (FOSA)	724.455
Hydrophilic component of SASA (FISA)	196.63
Pie component of the SASA (PISA)	16.508
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1857.82
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	12.65
Free energy of solvation of dipole (dip^2/V)	0.0031806
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0330485
Globularity descriptor (glob)	0.779505
Predicted polarizability in cubic angstroms (QPpolrz)	60.006
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.319
Predicted octanol/gas partition coefficient (QPlogPoct)	35.515
Predicted water/gas partition coefficient (QPlogPw)	21.806
Predicted octanol/water partition coefficient (QPlogPo/w)	3.58
Predicted aqueous solubility (QPlogS)	-6.139
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.924
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.179
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	135.287
Predicted brain/blood partition coefficient (QPlogBB)	-2.377
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	56.93
Predicted skin permeability, log Kp (QPlogKp)	-3.837
PM3 calculated ionization potential (IP(ev))	9.631
PM3 calculated electron affinity (EA(eV))	-0.808
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	0.4
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	60.136
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)	132.452
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
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	SwissTargetPrediction and SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	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
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