Compound ID	CDAMM00759
Common name	(+)-Bullatantriol
IUPAC name	3-(2-hydroxy-2-methylpropyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol
Molecular formula	C₁₅H₂₈O₃

Experimental data

Retention time	14.01
Adduct	[M+H]+
Actual mz	257.213
Theoretical mz	257.211
Error	7.09
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9884

Identifiers and class information

Inchi key	JQHTXZNYHSCIFE-KVIZKCSENA-N
Smiles	OC1CCC(O)(C)C2C(CCC12C)CC(O)(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID	C00013556
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:132904
Pubchem Compound ID	78069537
PlantCyc ID
UNPD ID	UNPD206600
Coconut ID	CNP0130437
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	256.384
Computed dipole moment(dipole)	2.219
Total solvent accessible surface area (SASA)	495.066
Hydrophobic component of SASA (FOSA)	399.782
Hydrophilic component of SASA (FISA)	95.284
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	895.88
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	3.2
Free energy of solvation of dipole (dip^2/V)	0.0054958
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0111956
Globularity descriptor (glob)	0.907824
Predicted polarizability in cubic angstroms (QPpolrz)	26.489
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.141
Predicted octanol/gas partition coefficient (QPlogPoct)	14.208
Predicted water/gas partition coefficient (QPlogPw)	8.002
Predicted octanol/water partition coefficient (QPlogPo/w)	2.519
Predicted aqueous solubility (QPlogS)	-3.023
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.902
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.024
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1236.87
Predicted brain/blood partition coefficient (QPlogBB)	-0.509
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	622.501
Predicted skin permeability, log Kp (QPlogKp)	-2.796
PM3 calculated ionization potential (IP(ev))	10.73
PM3 calculated electron affinity (EA(eV))	-2.701
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.082
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)	57.272
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
Q96RI1	NR1H4	Bile acid receptor FXR	T51426	SwissTargetPrediction
P10275	AR	Androgen Receptor	T11211	SwissTargetPrediction
Q92731	ESR2	Estrogen receptor beta	T80896	SwissTargetPrediction
Q9UHC9	NPC1L1	Niemann-Pick C1-like protein 1	T33901	SwissTargetPrediction
Q8TDU6	GPBAR1	G-protein coupled bile acid receptor 1	T86273	SwissTargetPrediction
P03372	ESR1	Estrogen receptor alpha	T02506	SwissTargetPrediction
Q15465	SHH	Sonic hedgehog protein (by homology)	T12075	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T51426	DI0043	Autoimmune liver disease	[ICD-11: DB96]	Q96RI1	NR1H4
T51426	DI0077	Cholelithiasis	[ICD-11: DC11]	Q96RI1	NR1H4
T51426	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	Q96RI1	NR1H4
T11211	DI0005	Acne vulgaris	[ICD-11: ED80]	P10275	AR
T11211	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10275	AR
T11211	DI0021	Alcoholic liver disease	[ICD-11: DB94]	P10275	AR
T11211	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P10275	AR
T11211	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P10275	AR
T11211	DI0145	Female pelvic pain	[ICD-11: GA34]	P10275	AR
T11211	DI0194	Hypo-osmolality/hyponatraemia	[ICD-11: 5C72]	P10275	AR
T11211	DI0237	Low bone mass disorder	[ICD-11: FB83]	P10275	AR
T11211	DI0247	Mammary tumour	[ICD-11: 2C60-2C6Z]	P10275	AR
T11211	DI0346	Prostate cancer	[ICD-11: 2C82]	P10275	AR
T11211	DI0401	Testicular dysfunction	[ICD-11: 5A81]	P10275	AR
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
T33901	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q9UHC9	NPC1L1
T86273	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q8TDU6	GPBAR1
T02506	DI0106	COVID-19	[ICD-11: 1D6Y]	P03372	ESR1