Compound ID	CDAMM01317
Common name	Antiquol A
IUPAC name	[17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate
Molecular formula	C₃₉H₅₈O₃

Experimental data

Retention time	16.08
Adduct	[M+K]+
Actual mz	613.407
Theoretical mz	613.402
Error	7.24
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2885

Identifiers and class information

Inchi key	VNLXUAZIWQQYHP-XPNBWRKZNA-N
Smiles	O=C(OC1CCC2(C)C3CCC4(C)C(CCC4(C)C3CCC2C1(C)C)C(O)(C)CCC=C(C)C)C=CC=5C=CC=CC5
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00024044
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162941627
PlantCyc ID
UNPD ID	UNPD125576
Coconut ID	CNP0211983
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)	9
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	574.885
Computed dipole moment(dipole)	4.457
Total solvent accessible surface area (SASA)	981.894
Hydrophobic component of SASA (FOSA)	693.585
Hydrophilic component of SASA (FISA)	52.99
Pie component of the SASA (PISA)	235.32
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1916.91
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	2.75
Free energy of solvation of dipole (dip^2/V)	0.0103651
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0028007
Globularity descriptor (glob)	0.760038
Predicted polarizability in cubic angstroms (QPpolrz)	67.029
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.448
Predicted octanol/gas partition coefficient (QPlogPoct)	25.142
Predicted water/gas partition coefficient (QPlogPw)	6.232
Predicted octanol/water partition coefficient (QPlogPo/w)	10.195
Predicted aqueous solubility (QPlogS)	-11.797
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.195
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.537
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3114.56
Predicted brain/blood partition coefficient (QPlogBB)	-0.59
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1689.09
Predicted skin permeability, log Kp (QPlogKp)	-0.803
PM3 calculated ionization potential (IP(ev))	9.434
PM3 calculated electron affinity (EA(eV))	0.726
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	3.002
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	49.302
Number of nitrogen and oxygen atoms (#NandO)	3
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
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction and SEA
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
P49810	PSEN2	Gamma-secretase	T99204	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
P49768	PSEN1	Presenilin 1	T93105	SEA
Q96BI3	APH1A	Gamma-secretase	T99840	SEA
Q96BI3	APH1A	Gamma-secretase	T99840	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
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
T99204	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P49810	PSEN2
T99204	DI0380	Shoulder lesion	[ICD-11: FB53]	P49810	PSEN2
T99204	DI0390	Soft tissue disorder	[ICD-11: FB56]	P49810	PSEN2
T93105	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P49768	PSEN1
T93105	DI0380	Shoulder lesion	[ICD-11: FB53]	P49768	PSEN1
T93105	DI0390	Soft tissue disorder	[ICD-11: FB56]	P49768	PSEN1
T99840	DI0119	Desmoid tumour	[ICD-11: 2F7C]	Q96BI3	APH1A
T99840	DI0119	Desmoid tumour	[ICD-11: 2F7C]	Q96BI3	APH1A