(1R,2S,3S,5R,6R,7S,10S,11R)-6-hydroxy-1,7,11-trimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one

Details

• Internal ID: d7c958e8-d25b-4491-809b-d2bde5f1cf99
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (1R,2S,3S,5R,6R,7S,10S,11R)-6-hydroxy-1,7,11-trimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one
• InChI: InChI=1S/C20H26O3/c1-18-8-5-12(21)10-11(18)4-7-19(2)13(18)6-9-20(3)16(19)14-15(23-14)17(20)22/h4,7,10,13-17,22H,5-6,8-9H2,1-3H3/t13-,14-,15+,16+,17+,18+,19-,20+/m1/s1
• InChI Key: QKVKJHUEWSLZDL-PUYZKXPRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.6968	69.68%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7002	70.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8241	82.41%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.5538	55.38%
P-glycoprotein inhibitior	-	0.7419	74.19%
P-glycoprotein substrate	-	0.8676	86.76%
CYP3A4 substrate	+	0.6720	67.20%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.8752	87.52%
CYP3A4 inhibition	-	0.8409	84.09%
CYP2C9 inhibition	-	0.8111	81.11%
CYP2C19 inhibition	-	0.7050	70.50%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.5230	52.30%
CYP2C8 inhibition	-	0.8533	85.33%
CYP inhibitory promiscuity	-	0.9020	90.20%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5400	54.00%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9850	98.50%
Skin irritation	+	0.5316	53.16%
Skin corrosion	-	0.9234	92.34%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6660	66.60%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5105	51.05%
skin sensitisation	-	0.7504	75.04%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8255	82.55%
Acute Oral Toxicity (c)	III	0.4803	48.03%
Estrogen receptor binding	+	0.6369	63.69%
Androgen receptor binding	+	0.6774	67.74%
Thyroid receptor binding	+	0.7225	72.25%
Glucocorticoid receptor binding	+	0.7537	75.37%
Aromatase binding	+	0.7103	71.03%
PPAR gamma	-	0.5562	55.62%
Honey bee toxicity	-	0.8694	86.94%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9611	96.11%

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	98.05%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.42%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.50%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.76%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.90%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.95%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.63%	97.09%
CHEMBL1871	P10275	Androgen Receptor	86.27%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.55%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.22%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.13%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.52%	95.89%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.44%	80.96%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162866633
• LOTUS: LTS0245904
• wikiData: Q105223362