Compound ID	CDAMM00160
Common name	17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate
IUPAC name	[(8R,9S,13S,14S,17S)-17-acetylsulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
Molecular formula	C₂₂H₂₈O₃S

Experimental data

Retention time	27.64
Adduct	[M+H]+
Actual mz	373.183
Theoretical mz	373.183
Error	0.24
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.3984

Identifiers and class information

Inchi key	RVOGPLZAOZWWPL-AANPDWTMSA-N
Smiles	CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4SC(=O)C)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:79479
Pubchem Compound ID	11954088
PlantCyc ID
UNPD ID
Coconut ID	CNP0050121
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	3
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	372.521
Computed dipole moment(dipole)	2.26
Total solvent accessible surface area (SASA)	667.986
Hydrophobic component of SASA (FOSA)	465.699
Hydrophilic component of SASA (FISA)	88.557
Pie component of the SASA (PISA)	93.769
Weakly polar component of the SASA (WPSA)	19.961
Total solvent accesible volume (volume)	1209.54
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.0042242
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.821884
Predicted polarizability in cubic angstroms (QPpolrz)	41.221
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.882
Predicted octanol/gas partition coefficient (QPlogPoct)	15.791
Predicted water/gas partition coefficient (QPlogPw)	6.345
Predicted octanol/water partition coefficient (QPlogPo/w)	4.568
Predicted aqueous solubility (QPlogS)	-6.118
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.203
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.861
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1432.56
Predicted brain/blood partition coefficient (QPlogBB)	-0.442
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	938.505
Predicted skin permeability, log Kp (QPlogKp)	-2.533
PM3 calculated ionization potential (IP(ev))	9.38
PM3 calculated electron affinity (EA(eV))	0.309
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.798
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)	66.432
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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
P42330	AKR1C3	Aldo-keto-reductase family 1 member C3	T60857	SEA
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
P08185	SERPINA6	Corticosteroid binding globulin	T88452	SEA
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SEA
P03372	ESR1	Estrogen receptor alpha	T02506	SEA
P33527	ABCC1	Multidrug resistance-associated protein 1	T11288	SEA
O95718	ESRRB	Estrogen-related receptor beta	T42025	SEA
P08842	STS	Steryl-sulfatase	T33489	SEA
Q9Y6L6	SLCO1B1	Solute carrier organic anion transporter family member 1B1	T46814	SEA
Q99527	GPER1	G-protein coupled estrogen receptor 1	T65236	SEA
O75751	EMTH	Organic cation transporter 3	T55948	SEA
O15439	ABCC4	Multidrug resistance protein 4	T39919	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60857	DI0145	Female pelvic pain	[ICD-11: GA34]	P42330	AKR1C3
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
T88452	DI0037	Asthma	[ICD-11: CA23]	P08185	SERPINA6
T88452	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	P08185	SERPINA6
T88452	DI0362	Respiratory system disease	[ICD-11: CB40-CB7Z]	P08185	SERPINA6
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T02506	DI0106	COVID-19	[ICD-11: 1D6Y]	P03372	ESR1
T11288	DI0167	Gout	[ICD-11: FA25]	P33527	ABCC1
T33489	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P08842	STS
T65236	DI0100	Contraceptive management	[ICD-11: QA21]	Q99527	GPER1