Compound ID	CDAMM02171
Common name	Lacinilene A
IUPAC name	8-methyl-5-propan-2-ylnaphthalen-2-ol
Molecular formula	C₁₄H₁₆O

Experimental data

Retention time	7.12
Adduct	[2M+K]+
Actual mz	439.203
Theoretical mz	439.203
Error	0.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.0709

Identifiers and class information

Inchi key	IUYVYWGWLYHKNT-UHFFFAOYSA-N
Smiles	OC1=CC=C2C(=C1)C(=CC=C2C(C)C)C
Superclass	Benzenoids
Class	Naphthalenes

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00020170
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	10878174
PlantCyc ID
UNPD ID	UNPD13699
Coconut ID	CNP0208307
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	200.28
Computed dipole moment(dipole)	1.279
Total solvent accessible surface area (SASA)	449.737
Hydrophobic component of SASA (FOSA)	233.072
Hydrophilic component of SASA (FISA)	54.527
Pie component of the SASA (PISA)	162.138
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	751.251
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	0.75
Free energy of solvation of dipole (dip^2/V)	0.0021789
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0016676
Globularity descriptor (glob)	0.888649
Predicted polarizability in cubic angstroms (QPpolrz)	24.175
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.006
Predicted octanol/gas partition coefficient (QPlogPoct)	9.196
Predicted water/gas partition coefficient (QPlogPw)	4.037
Predicted octanol/water partition coefficient (QPlogPo/w)	3.432
Predicted aqueous solubility (QPlogS)	-3.744
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.463
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.107
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3011.75
Predicted brain/blood partition coefficient (QPlogBB)	-0.017
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1628.91
Predicted skin permeability, log Kp (QPlogKp)	-1.761
PM3 calculated ionization potential (IP(ev))	8.393
PM3 calculated electron affinity (EA(eV))	0.617
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.401
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
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)	22.549
Number of nitrogen and oxygen atoms (#NandO)	1
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
P03372	ESR1	Estrogen receptor alpha	T02506	SEA
P07195	LDHB	L-lactate dehydrogenase B chain	T88057	SEA
P10827	THRA	Thyroid hormone receptor alpha	T79591	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P02768	ALB	Serum albumin	T63068	SEA
P35270	SPR	Substance-P receptor	T47094	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T80896	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q92731	ESR2
T80896	DI0108	Cushing syndrome	[ICD-11: 5A70]	Q92731	ESR2
T80896	DI0254	Menopausal disorder	[ICD-11: GA30]	Q92731	ESR2
T80896	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q92731	ESR2
T02506	DI0106	COVID-19	[ICD-11: 1D6Y]	P03372	ESR1
T79591	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P10827	THRA
T79591	DI0197	Hypo-thyroidism	[ICD-11: 5A00]	P10827	THRA
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T63068	DI0029	Aneurysm/dissection	[ICD-11: BD50]	P02768	ALB
T63068	DI0059	Bowel habit change	[ICD-11: ME05]	P02768	ALB
T63068	DI0077	Cholelithiasis	[ICD-11: DC11]	P02768	ALB
T63068	DI0202	Inborn energy metabolism error	[ICD-11: 5C53]	P02768	ALB
T63068	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P02768	ALB
T63068	DI0343	Preprocedural examination	[ICD-11: QA0B]	P02768	ALB
T63068	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P02768	ALB
T63068	DI0370	Schizophrenia	[ICD-11: 6A20]	P02768	ALB
T63068	DI0420	Unspecific body region injury	[ICD-11: ND56]	P02768	ALB
T47094	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P35270	SPR
T47094	DI0293	Nausea/vomiting	[ICD-11: MD90]	P35270	SPR