Compound ID	CDAMM01782
Common name	Camaryolic acid
IUPAC name	20-methoxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
Molecular formula	C₃₆H₅₄O₆

Experimental data

Retention time	14.95
Adduct	[M+H]+
Actual mz	583.402
Theoretical mz	583.399
Error	5.01
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5451

Identifiers and class information

Inchi key	VXRPFQZOVJGGIP-YHQSEXEHNA-N
Smiles	O=C(OC1CC(C)C(C)C2C3=CCC4C(C)(CCC5C(C)(C)C6(OC)OCC45CC6)C3(C)CCC12C(=O)O)C(=CC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00031647
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162821202
PlantCyc ID
UNPD ID
Coconut ID	CNP0081184
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)	4
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	582.819
Computed dipole moment(dipole)	6.046
Total solvent accessible surface area (SASA)	865.58
Hydrophobic component of SASA (FOSA)	757.8
Hydrophilic component of SASA (FISA)	83.355
Pie component of the SASA (PISA)	24.425
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1748.74
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0209047
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0063541
Globularity descriptor (glob)	0.810976
Predicted polarizability in cubic angstroms (QPpolrz)	61.495
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.243
Predicted octanol/gas partition coefficient (QPlogPoct)	25.024
Predicted water/gas partition coefficient (QPlogPw)	8.535
Predicted octanol/water partition coefficient (QPlogPo/w)	7.975
Predicted aqueous solubility (QPlogS)	-9.322
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.002
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.9
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	406.484
Predicted brain/blood partition coefficient (QPlogBB)	-0.523
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	237.799
Predicted skin permeability, log Kp (QPlogKp)	-2.586
PM3 calculated ionization potential (IP(ev))	9.954
PM3 calculated electron affinity (EA(eV))	0.033
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	1.983
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	94.419
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)	87.008
Number of nitrogen and oxygen atoms (#NandO)	6
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
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SEA
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	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
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3