Compound ID	CDAMM02016
Common name	cis-p-Coumaroylcorosolic acid
IUPAC name	11-hydroxy-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Molecular formula	C₃₉H₅₄O₆

Experimental data

Retention time	11.6
Adduct	[M+H]+
Actual mz	619.399
Theoretical mz	619.399
Error	0.61
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6825

Identifiers and class information

Inchi key	FEVUQLLYZLSRLB-XNTDXEJSNA-N
Smiles	O=C(OC1C(O)CC2(C)C3CC=C4C5C(C)C(C)CCC5(C(=O)O)CCC4(C)C3(C)CCC2C1(C)C)C=CC6=CC=C(O)C=C6
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0040495
KNApSAcK ID	C00037357
FooDB ID	FDB020257
DrugBank ID
ChEBI ID
Pubchem Compound ID	72730089
PlantCyc ID
UNPD ID	UNPD160361
Coconut ID	CNP0290993
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	7
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	618.852
Computed dipole moment(dipole)	8.737
Total solvent accessible surface area (SASA)	931.454
Hydrophobic component of SASA (FOSA)	548.112
Hydrophilic component of SASA (FISA)	188.777
Pie component of the SASA (PISA)	194.564
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1856.07
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	6.45
Free energy of solvation of dipole (dip^2/V)	0.0411287
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0119939
Globularity descriptor (glob)	0.784152
Predicted polarizability in cubic angstroms (QPpolrz)	65.489
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.775
Predicted octanol/gas partition coefficient (QPlogPoct)	30.724
Predicted water/gas partition coefficient (QPlogPw)	13.771
Predicted octanol/water partition coefficient (QPlogPo/w)	7.332
Predicted aqueous solubility (QPlogS)	-9.346
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.431
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.145
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	40.675
Predicted brain/blood partition coefficient (QPlogBB)	-1.905
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	19.753
Predicted skin permeability, log Kp (QPlogKp)	-3.641
PM3 calculated ionization potential (IP(ev))	9.182
PM3 calculated electron affinity (EA(eV))	0.815
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	1.788
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.764
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)	118.183
Number of nitrogen and oxygen atoms (#NandO)	6
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
P29350	PTPN6	Protein-tyrosine phosphatase 1C	T98264	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction and SEA
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
Q8TDU6	GPBAR1	G-protein coupled bile acid receptor 1	T86273	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SwissTargetPrediction and SEA
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
Q08499	PDE4D	Phosphodiesterase 4D	T02001	SwissTargetPrediction
O76074	PDE5A	Phosphodiesterase 5A	T07663	SwissTargetPrediction
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
O76083	PDE9A	Phosphodiesterase 9A	T17852	SwissTargetPrediction
Q01064	PDE1B	Phosphodiesterase 1B	T77613	SwissTargetPrediction and SEA
O43826	SLC37A4	Glucose-6-phosphate translocase	T47306	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T49156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P17706	PTPN2
T86273	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q8TDU6	GPBAR1
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3
T02001	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	Q08499	PDE4D
T07663	DI0190	Hypertension	[ICD-11: BA00-BA04]	O76074	PDE5A
T07663	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	O76074	PDE5A
T07663	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	O76074	PDE5A
T07663	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	O76074	PDE5A
T17852	DI0025	Alzheimer disease	[ICD-11: 8A20]	O76083	PDE9A
T17852	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	O76083	PDE9A
T17852	DI0165	Genitourinary disease	[ICD-11: GA0Z-GC8Z]	O76083	PDE9A
T17852	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	O76083	PDE9A
T17852	DI0256	Mental/behavioural/neurodevelopmental disorder	[ICD-11: 6E20-6E8Z]	O76083	PDE9A
T17852	DI0331	Parkinsonism	[ICD-11: 8A00]	O76083	PDE9A
T17852	DI0370	Schizophrenia	[ICD-11: 6A20]	O76083	PDE9A
T17852	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	O76083	PDE9A
T77613	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	Q01064	PDE1B