Compound ID	CDAMM00905
Common name	Lubiminol
IUPAC name	10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-7,8-diol
Molecular formula	C₁₅H₂₆O₃

Experimental data

Retention time	14.32
Adduct	[M+H]+
Actual mz	255.198
Theoretical mz	255.195
Error	9.89
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0785

Identifiers and class information

Inchi key	NPIIWZCGVADPIE-UHFFFAOYNA-N
Smiles	OCC1CC(O)C(O)C(C)C21CCC(C(=C)C)C2
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0029604
KNApSAcK ID
FooDB ID	FDB000770
DrugBank ID
ChEBI ID
Pubchem Compound ID	74427786
PlantCyc ID	CPD-4746
UNPD ID
Coconut ID	CNP0234798
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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	254.369
Computed dipole moment(dipole)	1.161
Total solvent accessible surface area (SASA)	471.47
Hydrophobic component of SASA (FOSA)	354.006
Hydrophilic component of SASA (FISA)	96.364
Pie component of the SASA (PISA)	21.1
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	859.373
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	5.1
Free energy of solvation of dipole (dip^2/V)	0.0015673
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.018736
Globularity descriptor (glob)	0.927182
Predicted polarizability in cubic angstroms (QPpolrz)	25.229
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.087
Predicted octanol/gas partition coefficient (QPlogPoct)	14.816
Predicted water/gas partition coefficient (QPlogPw)	9.967
Predicted octanol/water partition coefficient (QPlogPo/w)	1.707
Predicted aqueous solubility (QPlogS)	-2.335
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.295
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.811
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1208.04
Predicted brain/blood partition coefficient (QPlogBB)	-0.485
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	606.834
Predicted skin permeability, log Kp (QPlogKp)	-2.741
PM3 calculated ionization potential (IP(ev))	9.533
PM3 calculated electron affinity (EA(eV))	-1.349
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.206
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	92.105
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)	56.717
Number of nitrogen and oxygen atoms (#NandO)	3
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
Q5T7T8	COX1	Prostaglandin G/H synthase 1	T60529	SwissTargetPrediction
Q13133	NR1H3	LXR-alpha	T52297	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60529	DI0141	Eye anterior segment structural developmental anomaly	[ICD-11: LA11]	Q5T7T8	COX1
T60529	DI0145	Female pelvic pain	[ICD-11: GA34]	Q5T7T8	COX1
T60529	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q5T7T8	COX1
T60529	DI0207	Indeterminate colitis	[ICD-11: DD72]	Q5T7T8	COX1
T60529	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	Q5T7T8	COX1
T60529	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	Q5T7T8	COX1
T60529	DI0324	Pain	[ICD-11: MG30-MG3Z]	Q5T7T8	COX1
T60529	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	Q5T7T8	COX1
T60529	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q5T7T8	COX1
T60529	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	Q5T7T8	COX1
T60529	DI0416	Tuberculosis	[ICD-11: 1B10-1B12]	Q5T7T8	COX1
T60529	DI0419	Ulcerative colitis	[ICD-11: DD71]	Q5T7T8	COX1
T52297	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q13133	NR1H3