Compound ID	CDAMM00152
Common name	Estra-1,3,5(10),16-tetraen-3-ol benzoate
IUPAC name	[(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] benzoate
Molecular formula	C₂₅H₂₆O₂

Experimental data

Retention time	43.68
Adduct	[M+H]+
Actual mz	359.2
Theoretical mz	359.201
Error	2.64
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.5128

Identifiers and class information

Inchi key	KHAIFVOAJPIDQL-AHCIIZGASA-N
Smiles	CC12CCC3C(C1CC=C2)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5
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:79483
Pubchem Compound ID	248015
PlantCyc ID
UNPD ID
Coconut ID	CNP0032122
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)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	358.479
Computed dipole moment(dipole)	2.224
Total solvent accessible surface area (SASA)	677.719
Hydrophobic component of SASA (FOSA)	258.734
Hydrophilic component of SASA (FISA)	39.098
Pie component of the SASA (PISA)	379.887
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1203.57
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2.5
Free energy of solvation of dipole (dip^2/V)	0.0041113
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.807414
Predicted polarizability in cubic angstroms (QPpolrz)	44.357
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.366
Predicted octanol/gas partition coefficient (QPlogPoct)	15.899
Predicted water/gas partition coefficient (QPlogPw)	6.222
Predicted octanol/water partition coefficient (QPlogPo/w)	6.104
Predicted aqueous solubility (QPlogS)	-7.425
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.322
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.46
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4218.24
Predicted brain/blood partition coefficient (QPlogBB)	0.043
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2344.46
Predicted skin permeability, log Kp (QPlogKp)	-0.71
PM3 calculated ionization potential (IP(ev))	9.265
PM3 calculated electron affinity (EA(eV))	0.469
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	1.358
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	35.042
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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
Q07869	PPARA	Peroxisome proliferator-activated receptor alpha	T86591	SEA
Q03181	PPARD	Peroxisome proliferator-activated receptor delta	T36557	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
Q14330	GPR18	N-arachidonyl glycine receptor	T72267	SEA
Q9Y6L6	SLCO1B1	Solute carrier organic anion transporter family member 1B1	T46814	SEA
Q99527	GPER1	G-protein coupled estrogen receptor 1	T65236	SEA
P10323	ACR	Acrosin	T24595	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
T86591	DI0187	Hyperlipidemia	[ICD-11: 5C80]	Q07869	PPARA
T86591	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q07869	PPARA
T86591	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q07869	PPARA
T36557	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	Q03181	PPARD
T36557	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q03181	PPARD
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