Compound ID	CDAMM02880
Common name	Hypochoeroside D
IUPAC name	[6-methyl-3-methylidene-2,7-dioxo-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-phenylprop-2-enoate
Molecular formula	C₃₀H₃₂O₁₁

Experimental data

Retention time	12.55
Adduct	[M+Na]+
Actual mz	591.185
Theoretical mz	591.183
Error	3.18
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8075

Identifiers and class information

Inchi key	KPBHRTYOUQHBOW-XOXVVMHDNA-N
Smiles	O=C(OC1CC(=C2C(=O)C=C(COC3OC(CO)C(O)C(O)C3O)C2C4OC(=O)C(=C)C14)C)C=CC=5C=CC=CC5
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00033941
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162957945
PlantCyc ID
UNPD ID	UNPD36055
Coconut ID	CNP0228885
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	568.576
Computed dipole moment(dipole)	10.796
Total solvent accessible surface area (SASA)	857.154
Hydrophobic component of SASA (FOSA)	342.011
Hydrophilic component of SASA (FISA)	232.718
Pie component of the SASA (PISA)	282.425
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1634.06
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	17.2
Free energy of solvation of dipole (dip^2/V)	0.0713322
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0401328
Globularity descriptor (glob)	0.782742
Predicted polarizability in cubic angstroms (QPpolrz)	53.591
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.016
Predicted octanol/gas partition coefficient (QPlogPoct)	34.278
Predicted water/gas partition coefficient (QPlogPw)	25.218
Predicted octanol/water partition coefficient (QPlogPo/w)	0.88
Predicted aqueous solubility (QPlogS)	-3.743
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.501
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.394
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	61.523
Predicted brain/blood partition coefficient (QPlogBB)	-2.752
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	24.291
Predicted skin permeability, log Kp (QPlogKp)	-3.565
PM3 calculated ionization potential (IP(ev))	9.685
PM3 calculated electron affinity (EA(eV))	1.012
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.79
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	38.202
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)	192.808
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’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
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	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
O43826	SLC37A4	Glucose-6-phosphate translocase	T47306	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
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