2-[[17-(5-Ethyl-6-methylhept-6-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 48bfc136-50c9-424f-a396-bc2001accd95
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 2-[[17-(5-ethyl-6-methylhept-6-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)O)O)C)C(=C)C
• SMILES (Isomeric): CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)O)O)C)C(=C)C
• InChI: InChI=1S/C35H60O8/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-16-28(37)35(41)17-22(12-15-34(35,6)26(23)13-14-33(24,25)5)42-32-31(40)30(39)29(38)27(18-36)43-32/h20-32,36-41H,2,7-18H2,1,3-6H3
• InChI Key: KGPNCKMSLZSPIN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₀O₈
• Molecular Weight: 608.80 g/mol
• Exact Mass: 608.42881887 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8430	84.30%
Caco-2	-	0.8459	84.59%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5242	52.42%
OATP2B1 inhibitior	-	0.5838	58.38%
OATP1B1 inhibitior	+	0.8476	84.76%
OATP1B3 inhibitior	+	0.9101	91.01%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7542	75.42%
BSEP inhibitior	-	0.7780	77.80%
P-glycoprotein inhibitior	+	0.6510	65.10%
P-glycoprotein substrate	-	0.5053	50.53%
CYP3A4 substrate	+	0.7408	74.08%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8406	84.06%
CYP3A4 inhibition	-	0.7042	70.42%
CYP2C9 inhibition	-	0.8294	82.94%
CYP2C19 inhibition	-	0.8295	82.95%
CYP2D6 inhibition	-	0.9321	93.21%
CYP1A2 inhibition	-	0.8462	84.62%
CYP2C8 inhibition	+	0.5943	59.43%
CYP inhibitory promiscuity	-	0.8428	84.28%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7225	72.25%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9250	92.50%
Skin irritation	+	0.5359	53.59%
Skin corrosion	-	0.9431	94.31%
Ames mutagenesis	-	0.6715	67.15%
Human Ether-a-go-go-Related Gene inhibition	+	0.6725	67.25%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6995	69.95%
skin sensitisation	-	0.9068	90.68%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8046	80.46%
Acute Oral Toxicity (c)	III	0.4062	40.62%
Estrogen receptor binding	+	0.6479	64.79%
Androgen receptor binding	+	0.7781	77.81%
Thyroid receptor binding	-	0.5751	57.51%
Glucocorticoid receptor binding	-	0.4730	47.30%
Aromatase binding	+	0.6508	65.08%
PPAR gamma	+	0.5742	57.42%
Honey bee toxicity	-	0.5989	59.89%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9738	97.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.44%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.93%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	96.09%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.73%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.53%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.72%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.93%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.26%	92.86%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	90.98%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.17%	96.21%
CHEMBL237	P41145	Kappa opioid receptor	88.43%	98.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.74%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.36%	98.05%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.86%	89.05%
CHEMBL333	P08253	Matrix metalloproteinase-2	86.18%	96.31%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.09%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.87%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.50%	96.38%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.45%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.39%	95.89%
CHEMBL1871	P10275	Androgen Receptor	84.08%	96.43%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.56%	82.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.29%	93.56%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	83.28%	99.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.72%	96.47%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.49%	97.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.06%	97.14%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.79%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.64%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.24%	93.04%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.12%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.82%	89.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.70%	98.46%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 163051580
• LOTUS: LTS0013993
• wikiData: Q105140905