1,1,2-Trimethyl-5-methylidene-1a,3,4,4a,6,7,7a,7b-octahydrocyclopropa[e]azulen-2-ol

Details

• Internal ID: ef8977e6-0d17-45b9-966b-8e28db634904
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 1,1,2-trimethyl-5-methylidene-1a,3,4,4a,6,7,7a,7b-octahydrocyclopropa[e]azulen-2-ol
• SMILES (Canonical): CC1(C2C1C(CCC3C2CCC3=C)(C)O)C
• SMILES (Isomeric): CC1(C2C1C(CCC3C2CCC3=C)(C)O)C
• InChI: InChI=1S/C15H24O/c1-9-5-6-11-10(9)7-8-15(4,16)13-12(11)14(13,2)3/h10-13,16H,1,5-8H2,2-4H3
• InChI Key: IKBSASPKXOGPLL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 1
• 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	+	0.9955	99.55%
Caco-2	+	0.6427	64.27%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6154	61.54%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.8551	85.51%
OATP1B3 inhibitior	+	0.8426	84.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9488	94.88%
P-glycoprotein inhibitior	-	0.9467	94.67%
P-glycoprotein substrate	-	0.9286	92.86%
CYP3A4 substrate	+	0.5659	56.59%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7666	76.66%
CYP3A4 inhibition	-	0.8512	85.12%
CYP2C9 inhibition	-	0.6736	67.36%
CYP2C19 inhibition	-	0.7679	76.79%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.6460	64.60%
CYP2C8 inhibition	-	0.6430	64.30%
CYP inhibitory promiscuity	-	0.9109	91.09%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5915	59.15%
Eye corrosion	-	0.9599	95.99%
Eye irritation	+	0.5593	55.93%
Skin irritation	+	0.6468	64.68%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5192	51.92%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5949	59.49%
skin sensitisation	+	0.6357	63.57%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5126	51.26%
Acute Oral Toxicity (c)	III	0.4850	48.50%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.6591	65.91%
Thyroid receptor binding	-	0.6140	61.40%
Glucocorticoid receptor binding	+	0.5968	59.68%
Aromatase binding	-	0.7218	72.18%
PPAR gamma	-	0.6286	62.86%
Honey bee toxicity	-	0.8702	87.02%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9596	95.96%

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	93.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.69%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.51%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.31%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.14%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.97%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	87.00%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.73%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.03%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	81.81%	95.38%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	81.60%	88.81%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.02%	94.78%

Plants that contains it

• Artemisia xanthochroa

Cross-Links

• PubChem: 92029568
• LOTUS: LTS0063734
• wikiData: Q105114271