Compound ID	CDAMM02437
Common name	Karaviloside IV
IUPAC name	2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₃₇H₆₂O₉

Experimental data

Retention time	14.13
Adduct	[M+H]+
Actual mz	651.447
Theoretical mz	651.446
Error	1.11
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1089

Identifiers and class information

Inchi key	FHEJVLFYFWDFDA-OBOGRKDNNA-N
Smiles	OCC1OC(OC(C=C(C)C)C(O)C(C)C2CCC3(C)C4C(OC)C=C5C(CCC(O)C5(C)C)C4(C)CCC23C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00030602
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73241661
PlantCyc ID
UNPD ID	UNPD190614
Coconut ID	CNP0115180
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	14
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	650.891
Computed dipole moment(dipole)	9.802
Total solvent accessible surface area (SASA)	984.693
Hydrophobic component of SASA (FOSA)	770.199
Hydrophilic component of SASA (FISA)	206.586
Pie component of the SASA (PISA)	7.907
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1989.65
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	15.3
Free energy of solvation of dipole (dip^2/V)	0.0482852
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0380598
Globularity descriptor (glob)	0.776931
Predicted polarizability in cubic angstroms (QPpolrz)	64.558
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.474
Predicted octanol/gas partition coefficient (QPlogPoct)	39.21
Predicted water/gas partition coefficient (QPlogPw)	24.318
Predicted octanol/water partition coefficient (QPlogPo/w)	3.293
Predicted aqueous solubility (QPlogS)	-5.982
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.058
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.179
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	108.853
Predicted brain/blood partition coefficient (QPlogBB)	-2.562
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	45.008
Predicted skin permeability, log Kp (QPlogKp)	-3.955
PM3 calculated ionization potential (IP(ev))	9.445
PM3 calculated electron affinity (EA(eV))	-0.552
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	0.249
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	56.765
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)	140.845
Number of nitrogen and oxygen atoms (#NandO)	9
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
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR