5-(4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl)-3-methylpent-2-enal

Details

• Internal ID: 0326c04a-74cc-4621-8301-3e12053265b8
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 5-(4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl)-3-methylpent-2-enal
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC(=CC=O)C)CCC3C2(O3)C)C
• SMILES (Isomeric): CC1CCC2(C(C1(C)CCC(=CC=O)C)CCC3C2(O3)C)C
• InChI: InChI=1S/C20H32O2/c1-14(10-13-21)8-11-18(3)15(2)9-12-19(4)16(18)6-7-17-20(19,5)22-17/h10,13,15-17H,6-9,11-12H2,1-5H3
• InChI Key: LSNASGQUVFPPLR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.92
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.7569	75.69%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.3678	36.78%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.8262	82.62%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6413	64.13%
P-glycoprotein inhibitior	-	0.5793	57.93%
P-glycoprotein substrate	-	0.7586	75.86%
CYP3A4 substrate	+	0.6237	62.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.7356	73.56%
CYP2C9 inhibition	-	0.6637	66.37%
CYP2C19 inhibition	-	0.5199	51.99%
CYP2D6 inhibition	-	0.9401	94.01%
CYP1A2 inhibition	+	0.6024	60.24%
CYP2C8 inhibition	-	0.6508	65.08%
CYP inhibitory promiscuity	-	0.5981	59.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6241	62.41%
Eye corrosion	-	0.9810	98.10%
Eye irritation	-	0.9628	96.28%
Skin irritation	-	0.5728	57.28%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7428	74.28%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5058	50.58%
skin sensitisation	+	0.6331	63.31%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6438	64.38%
Acute Oral Toxicity (c)	III	0.7460	74.60%
Estrogen receptor binding	+	0.8965	89.65%
Androgen receptor binding	+	0.6030	60.30%
Thyroid receptor binding	+	0.6754	67.54%
Glucocorticoid receptor binding	+	0.6285	62.85%
Aromatase binding	+	0.6590	65.90%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7997	79.97%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9816	98.16%

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	94.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.58%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.47%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.21%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.20%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.13%	95.56%
CHEMBL233	P35372	Mu opioid receptor	85.38%	97.93%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.23%	98.46%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.11%	100.00%

Plants that contains it

• Solidago gigantea

Cross-Links

• PubChem: 163083769
• LOTUS: LTS0069815
• wikiData: Q105156655