CID 10473600

Details

• Internal ID: 0e3a22b8-c1f8-4162-84b1-0cae01c29b7a
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one
• InChI: InChI=1S/C23H34O3/c1-7-14(2)20-18(10-8-9-15(3)16(4)24)17-11-12-22(5,25)13-19(17)21-23(20,6)26-21/h7-10,17-21,25H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t17-,18-,19+,20-,21-,22-,23+/m0/s1
• InChI Key: VRTXMACROVQVQZ-KSHVZNHVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₃
• Molecular Weight: 358.50 g/mol
• Exact Mass: 358.25079494 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.61
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.6428	64.28%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6368	63.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8803	88.03%
OATP1B3 inhibitior	+	0.9804	98.04%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.7506	75.06%
P-glycoprotein inhibitior	-	0.5645	56.45%
P-glycoprotein substrate	-	0.6294	62.94%
CYP3A4 substrate	+	0.6577	65.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8824	88.24%
CYP3A4 inhibition	-	0.5355	53.55%
CYP2C9 inhibition	-	0.7603	76.03%
CYP2C19 inhibition	-	0.7884	78.84%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	-	0.6809	68.09%
CYP2C8 inhibition	-	0.6766	67.66%
CYP inhibitory promiscuity	-	0.9333	93.33%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5744	57.44%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9699	96.99%
Skin irritation	+	0.4918	49.18%
Skin corrosion	-	0.9436	94.36%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8207	82.07%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.5728	57.28%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7312	73.12%
Acute Oral Toxicity (c)	III	0.5897	58.97%
Estrogen receptor binding	+	0.8339	83.39%
Androgen receptor binding	+	0.5670	56.70%
Thyroid receptor binding	+	0.7338	73.38%
Glucocorticoid receptor binding	+	0.6420	64.20%
Aromatase binding	+	0.5703	57.03%
PPAR gamma	-	0.4942	49.42%
Honey bee toxicity	-	0.5680	56.80%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.67%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	86.51%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.35%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.34%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.92%	92.94%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.78%	94.78%
CHEMBL1871	P10275	Androgen Receptor	82.19%	96.43%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.06%	96.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.34%	95.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.92%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.59%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.09%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10473600
• LOTUS: LTS0198288
• wikiData: Q77373270