Compound ID	CDAMM01187
Common name	Karaviloside I
IUPAC name	2-(hydroxymethyl)-6-[[7-methoxy-17-(6-methoxy-6-methylhept-4-en-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Molecular formula	C₃₈H₆₄O₈

Experimental data

Retention time	11.24
Adduct	[M+H]+
Actual mz	649.465
Theoretical mz	649.467
Error	3.04
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.361

Identifiers and class information

Inchi key	YCUBHAWXGLKZIA-KMLPOZKONA-N
Smiles	OCC1OC(OC2CCC3C(=CC(OC)C4C3(C)CCC5(C)C(CCC45C)C(C)CC=CC(OC)(C)C)C2(C)C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

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

Curcuma longa L.

External sources

HMDB ID
KNApSAcK ID	C00030599
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73241657
PlantCyc ID
UNPD ID	UNPD10632
Coconut ID	CNP0201973
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	648.919
Computed dipole moment(dipole)	6.3
Total solvent accessible surface area (SASA)	988.511
Hydrophobic component of SASA (FOSA)	847.932
Hydrophilic component of SASA (FISA)	133.374
Pie component of the SASA (PISA)	7.205
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2025.13
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	12.65
Free energy of solvation of dipole (dip^2/V)	0.0195973
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.025594
Globularity descriptor (glob)	0.783102
Predicted polarizability in cubic angstroms (QPpolrz)	66.613
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.719
Predicted octanol/gas partition coefficient (QPlogPoct)	34.925
Predicted water/gas partition coefficient (QPlogPw)	18.505
Predicted octanol/water partition coefficient (QPlogPo/w)	5.368
Predicted aqueous solubility (QPlogS)	-7.162
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.202
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.076
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	538.408
Predicted brain/blood partition coefficient (QPlogBB)	-1.67
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	253.346
Predicted skin permeability, log Kp (QPlogKp)	-2.704
PM3 calculated ionization potential (IP(ev))	9.388
PM3 calculated electron affinity (EA(eV))	-1.082
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.932
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	81.339
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)	108.741
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names