Compound ID	CDAMM00896
Common name	Basilol
IUPAC name	(4-formylphenyl) 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular formula	C₃₇H₅₂O₄

Experimental data

Retention time	10.06
Adduct	[M+Na]+
Actual mz	583.381
Theoretical mz	583.376
Error	7.51
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2517

Identifiers and class information

Inchi key	CQHCJXYZMUYPIT-QXSYRSHVNA-N
Smiles	O=CC1=CC=C(OC(=O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2)C=C1
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID
KNApSAcK ID	C00029791
FooDB ID	FDB001786
DrugBank ID
ChEBI ID
Pubchem Compound ID	73299258
PlantCyc ID
UNPD ID	UNPD80278
Coconut ID	CNP0319678
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	560.815
Computed dipole moment(dipole)	5.232
Total solvent accessible surface area (SASA)	803.788
Hydrophobic component of SASA (FOSA)	582.318
Hydrophilic component of SASA (FISA)	111.909
Pie component of the SASA (PISA)	109.562
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1676.12
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.2
Free energy of solvation of dipole (dip^2/V)	0.016331
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0077135
Globularity descriptor (glob)	0.848971
Predicted polarizability in cubic angstroms (QPpolrz)	59.402
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.238
Predicted octanol/gas partition coefficient (QPlogPoct)	25.036
Predicted water/gas partition coefficient (QPlogPw)	9.849
Predicted octanol/water partition coefficient (QPlogPo/w)	6.607
Predicted aqueous solubility (QPlogS)	-7.921
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.555
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.498
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	860.331
Predicted brain/blood partition coefficient (QPlogBB)	-0.713
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	420.466
Predicted skin permeability, log Kp (QPlogKp)	-2.812
PM3 calculated ionization potential (IP(ev))	9.517
PM3 calculated electron affinity (EA(eV))	0.683
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	1.805
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	92.238
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)	83.253
Number of nitrogen and oxygen atoms (#NandO)	4
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
P01584	IL1B	Interleukin-1 beta	T42000	SEA
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
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
T42000	DI0267	Mineral excesses	[ICD-11: 5B91]	P01584	IL1B
T42000	DI0269	Monogenic autoinflammatory syndrome	[ICD-11: 4A60]	P01584	IL1B
T42000	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P01584	IL1B
T42000	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P01584	IL1B
T77613	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	Q01064	PDE1B