Compound ID	CDAMM01424
Common name	Camaric acid
IUPAC name	20-hydroxy-8,8,14,15,19,19-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	C₃₅H₅₂O₆

Experimental data

Retention time	14.7
Adduct	[M+H]+
Actual mz	569.377
Theoretical mz	569.383
Error	10.5
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0686

Identifiers and class information

Inchi key	RSKOPEQHBSFOLQ-CNDNMLNVNA-N
Smiles	O=C(OC1CC(C)(C)CC2C3=CCC4C(C)(CCC5C(C)(C)C6(O)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.

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00031646
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	500192
PlantCyc ID
UNPD ID	UNPD135019
Coconut ID	CNP0244979
LipidMAPS ID
NANPDB ID	NANPDB_4726

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)	4
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	568.792
Computed dipole moment(dipole)	6.441
Total solvent accessible surface area (SASA)	832.149
Hydrophobic component of SASA (FOSA)	686.015
Hydrophilic component of SASA (FISA)	116.215
Pie component of the SASA (PISA)	29.918
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1689.89
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0245468
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0093471
Globularity descriptor (glob)	0.824523
Predicted polarizability in cubic angstroms (QPpolrz)	59.193
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.163
Predicted octanol/gas partition coefficient (QPlogPoct)	25.933
Predicted water/gas partition coefficient (QPlogPw)	10.18
Predicted octanol/water partition coefficient (QPlogPo/w)	7.203
Predicted aqueous solubility (QPlogS)	-8.587
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.602
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.707
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	198.348
Predicted brain/blood partition coefficient (QPlogBB)	-0.817
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	109.494
Predicted skin permeability, log Kp (QPlogKp)	-3.172
PM3 calculated ionization potential (IP(ev))	9.973
PM3 calculated electron affinity (EA(eV))	-0.03
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	1.757
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	84.321
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)	101.567
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
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
Q07817	BCL2L1	Apoptosis regulator Bcl-X	T56510	SwissTargetPrediction
O15111	CHUK	Inhibitor of NF-kappa-B kinase (IKK)	T78429	SwissTargetPrediction

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
T56510	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	Q07817	BCL2L1
T78429	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	O15111	CHUK