7-Methanoazulen-6-ol-6-acetate

Details

• Internal ID: 912c1321-ed54-4da3-8544-6dc91f004c6a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-2-tricyclo[5.3.1.01,5]undecanyl] acetate
• InChI: InChI=1S/C17H28O2/c1-11-6-9-17-10-13(11)15(3,4)14(17)7-8-16(17,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13-,14+,16-,17+/m1/s1
• InChI Key: OETMLOBORLMQPE-YIUHCBHRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₂
• Molecular Weight: 264.40 g/mol
• Exact Mass: 264.208930132 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.18
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEMBL3727698
• SCHEMBL22414591
• 7-methanoazulen-6-ol-6-acetate
• (3R,3aS,6R,7R,8aS)-Octahydro-3,6,8,8-tetramethyl-1H-3a

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8022	80.22%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6101	61.01%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9215	92.15%
OATP1B3 inhibitior	+	0.9692	96.92%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8350	83.50%
P-glycoprotein inhibitior	-	0.7906	79.06%
P-glycoprotein substrate	-	0.9060	90.60%
CYP3A4 substrate	+	0.6475	64.75%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	-	0.9489	94.89%
CYP2C9 inhibition	-	0.8339	83.39%
CYP2C19 inhibition	-	0.6196	61.96%
CYP2D6 inhibition	-	0.9565	95.65%
CYP1A2 inhibition	-	0.8766	87.66%
CYP2C8 inhibition	-	0.7898	78.98%
CYP inhibitory promiscuity	-	0.9786	97.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5849	58.49%
Eye corrosion	-	0.8624	86.24%
Eye irritation	-	0.6787	67.87%
Skin irritation	+	0.5640	56.40%
Skin corrosion	-	0.9664	96.64%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5637	56.37%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.7439	74.39%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.4553	45.53%
Acute Oral Toxicity (c)	III	0.7694	76.94%
Estrogen receptor binding	+	0.6280	62.80%
Androgen receptor binding	+	0.5738	57.38%
Thyroid receptor binding	-	0.5216	52.16%
Glucocorticoid receptor binding	-	0.5352	53.52%
Aromatase binding	+	0.5489	54.89%
PPAR gamma	-	0.7075	70.75%
Honey bee toxicity	-	0.7688	76.88%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.9606	96.06%

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	97.07%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.06%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.95%	96.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.72%	82.69%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.69%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.95%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	85.61%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.29%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.76%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.31%	100.00%

Plants that contains it

• Agrimonia eupatoria

Cross-Links

• PubChem: 54146524
• NPASS: NPC84218