E-volkendousin

Details

• Internal ID: 85e79871-1292-4318-9b5b-8fa09ff8e430
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives
• IUPAC Name: (3S,4R,8R,9S,10R,13S,14S,17E)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
• SMILES (Canonical): CC=C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C
• SMILES (Isomeric): C/C=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C
• InChI: InChI=1S/C21H30O3/c1-4-13-18(23)11-16-12-5-6-15-19(24)17(22)8-10-21(15,3)14(12)7-9-20(13,16)2/h4,6,12,14,16-17,19,22,24H,5,7-11H2,1-3H3/b13-4-/t12-,14+,16+,17+,19-,20-,21-/m1/s1
• InChI Key: QAKWWXLYSGFAQN-CGQGDFJRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₃
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL233040

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.6804	68.04%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7956	79.56%
OATP2B1 inhibitior	-	0.8710	87.10%
OATP1B1 inhibitior	+	0.9101	91.01%
OATP1B3 inhibitior	+	0.9809	98.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	+	0.6781	67.81%
P-glycoprotein inhibitior	-	0.7131	71.31%
P-glycoprotein substrate	-	0.7936	79.36%
CYP3A4 substrate	+	0.6508	65.08%
CYP2C9 substrate	-	0.6830	68.30%
CYP2D6 substrate	-	0.8651	86.51%
CYP3A4 inhibition	-	0.8590	85.90%
CYP2C9 inhibition	-	0.8813	88.13%
CYP2C19 inhibition	-	0.7542	75.42%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.8982	89.82%
CYP2C8 inhibition	-	0.7248	72.48%
CYP inhibitory promiscuity	-	0.9179	91.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5063	50.63%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.9907	99.07%
Skin irritation	+	0.6736	67.36%
Skin corrosion	-	0.9449	94.49%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5419	54.19%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.7517	75.17%
skin sensitisation	-	0.6995	69.95%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	1.0000	100.00%
Nephrotoxicity	-	0.7149	71.49%
Acute Oral Toxicity (c)	III	0.4518	45.18%
Estrogen receptor binding	+	0.7691	76.91%
Androgen receptor binding	+	0.7143	71.43%
Thyroid receptor binding	+	0.7849	78.49%
Glucocorticoid receptor binding	+	0.8118	81.18%
Aromatase binding	-	0.4909	49.09%
PPAR gamma	-	0.7657	76.57%
Honey bee toxicity	-	0.7771	77.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9882	98.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.78%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.03%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.90%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.99%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.30%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.94%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.29%	94.75%
CHEMBL1902	P62942	FK506-binding protein 1A	84.56%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.68%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.32%	97.09%
CHEMBL1871	P10275	Androgen Receptor	82.51%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.04%	89.00%

Plants that contains it

• Aglaia mariannensis
• Melia volkensii

Cross-Links

• PubChem: 10853919
• LOTUS: LTS0115258
• wikiData: Q105217487