Compound ID	CDAMM01668
Common name	3-trans-p-Coumaroylrotundic acid
IUPAC name	1-hydroxy-9-(hydroxymethyl)-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular formula	C₃₉H₅₄O₇

Experimental data

Retention time	3.86
Adduct	[M+H]+
Actual mz	635.396
Theoretical mz	635.394
Error	2.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8723

Identifiers and class information

Inchi key	WSWPNGAODCKAHB-NTEUORMPNA-N
Smiles	O=C(OC1CCC2(C)C(CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)O)CCC43C)C1(C)CO)C=CC6=CC=C(O)C=C6
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID	HMDB0040667
KNApSAcK ID
FooDB ID	FDB020462
DrugBank ID
ChEBI ID
Pubchem Compound ID	75052086
PlantCyc ID
UNPD ID
Coconut ID	CNP0346685
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	9
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	634.851
Computed dipole moment(dipole)	7.991
Total solvent accessible surface area (SASA)	908.084
Hydrophobic component of SASA (FOSA)	509.015
Hydrophilic component of SASA (FISA)	206.871
Pie component of the SASA (PISA)	192.197
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1860.02
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	7.2
Free energy of solvation of dipole (dip^2/V)	0.0343327
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0158576
Globularity descriptor (glob)	0.805472
Predicted polarizability in cubic angstroms (QPpolrz)	64.34
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.947
Predicted octanol/gas partition coefficient (QPlogPoct)	32.231
Predicted water/gas partition coefficient (QPlogPw)	15.584
Predicted octanol/water partition coefficient (QPlogPo/w)	6.736
Predicted aqueous solubility (QPlogS)	-8.169
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.33
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.789
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	27.399
Predicted brain/blood partition coefficient (QPlogBB)	-2.105
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	12.888
Predicted skin permeability, log Kp (QPlogKp)	-3.791
PM3 calculated ionization potential (IP(ev))	8.953
PM3 calculated electron affinity (EA(eV))	0.554
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	1.497
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	66.204
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)	136.295
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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	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	SEA
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
Q01064	PDE1B	Phosphodiesterase 1B	T77613	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
T77613	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	Q01064	PDE1B