CID 10384814

Details

• Internal ID: 53413919-0e13-4d61-b824-1a06d067d86f
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-5,6-dihydroxy-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/C23H34O4/c1-7-13(2)20-16(10-8-9-14(3)15(4)24)17-11-19(25)22(5,26)12-18(17)21-23(20,6)27-21/h7-10,16-21,25-26H,11-12H2,1-6H3/b10-8+,13-7+,14-9+/t16-,17-,18+,19+,20-,21-,22+,23+/m0/s1
• InChI Key: JSPLMBRRYLNUAV-JMRVPJKSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₄
• Molecular Weight: 374.50 g/mol
• Exact Mass: 374.24570956 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.59
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	+	0.4902	49.02%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5584	55.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8894	88.94%
OATP1B3 inhibitior	+	0.9645	96.45%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8161	81.61%
P-glycoprotein inhibitior	-	0.6969	69.69%
P-glycoprotein substrate	-	0.5561	55.61%
CYP3A4 substrate	+	0.6561	65.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8778	87.78%
CYP3A4 inhibition	+	0.5119	51.19%
CYP2C9 inhibition	-	0.8463	84.63%
CYP2C19 inhibition	-	0.8018	80.18%
CYP2D6 inhibition	-	0.9270	92.70%
CYP1A2 inhibition	-	0.7578	75.78%
CYP2C8 inhibition	-	0.7060	70.60%
CYP inhibitory promiscuity	-	0.9238	92.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5627	56.27%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9803	98.03%
Skin irritation	-	0.5819	58.19%
Skin corrosion	-	0.9248	92.48%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7172	71.72%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.6558	65.58%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6157	61.57%
Acute Oral Toxicity (c)	III	0.5580	55.80%
Estrogen receptor binding	+	0.7543	75.43%
Androgen receptor binding	+	0.5946	59.46%
Thyroid receptor binding	+	0.7011	70.11%
Glucocorticoid receptor binding	+	0.6529	65.29%
Aromatase binding	-	0.4937	49.37%
PPAR gamma	+	0.5230	52.30%
Honey bee toxicity	-	0.5260	52.60%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9722	97.22%

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	95.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.20%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.29%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.12%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	88.83%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.53%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.09%	97.79%
CHEMBL1871	P10275	Androgen Receptor	85.17%	96.43%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.30%	91.24%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.03%	92.94%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.96%	98.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.90%	85.30%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.76%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	81.13%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10384814
• LOTUS: LTS0048032
• wikiData: Q105134506