Compound ID	CDAMM00888
Common name	Erythrodiol 3-caffeate
IUPAC name	[8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular formula	C₃₉H₅₆O₅

Experimental data

Retention time	15.17
Adduct	[M+H]+
Actual mz	605.419
Theoretical mz	605.42
Error	2.93
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1668

Identifiers and class information

Inchi key	NPRKWCDSDHHADP-AEJVPYCGNA-N
Smiles	O=C(OC1CCC2(C)C(CCC3(C)C2CC=C4C5CC(C)(C)CCC5(CO)CCC43C)C1(C)C)C=CC6=CC=C(O)C(O)=C6
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00043492
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	72725970
PlantCyc ID
UNPD ID	UNPD109141
Coconut ID	CNP0245822
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)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	604.868
Computed dipole moment(dipole)	2.111
Total solvent accessible surface area (SASA)	969.716
Hydrophobic component of SASA (FOSA)	614.992
Hydrophilic component of SASA (FISA)	178.997
Pie component of the SASA (PISA)	175.727
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1898.08
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	5.2
Free energy of solvation of dipole (dip^2/V)	0.0023483
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0092879
Globularity descriptor (glob)	0.764534
Predicted polarizability in cubic angstroms (QPpolrz)	66.348
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.152
Predicted octanol/gas partition coefficient (QPlogPoct)	29.606
Predicted water/gas partition coefficient (QPlogPw)	12.217
Predicted octanol/water partition coefficient (QPlogPo/w)	7.625
Predicted aqueous solubility (QPlogS)	-10.292
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.636
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.18
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	198.827
Predicted brain/blood partition coefficient (QPlogBB)	-1.96
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	86.315
Predicted skin permeability, log Kp (QPlogKp)	-3.431
PM3 calculated ionization potential (IP(ev))	8.929
PM3 calculated electron affinity (EA(eV))	0.81
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	2.246
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	86.813
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)	98.841
Number of nitrogen and oxygen atoms (#NandO)	5
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	SEA
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
P25101	EDNRA	Endothelin receptor ET-A	T23499	SwissTargetPrediction
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
Q01064	PDE1B	Phosphodiesterase 1B	T77613	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
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3
T23499	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P25101	EDNRA
T23499	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P25101	EDNRA
T23499	DI0425	Urinary system clinical symptom	[ICD-11: MF8Y]	P25101	EDNRA
T77613	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	Q01064	PDE1B