(2,6-Dihydroxy-1,1,2,6-tetramethyl-1a,1b,3,4,5,6a,7,7a-octahydrocyclopropa[a]azulen-7-yl) acetate

Details

• Internal ID: 59af6a3f-aa1b-4370-a900-8dff6a8e5e80
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2,6-dihydroxy-1,1,2,6-tetramethyl-1a,1b,3,4,5,6a,7,7a-octahydrocyclopropa[a]azulen-7-yl) acetate
• SMILES (Canonical): CC(=O)OC1C2C(C2(C)C)C3C1C(CCCC3(C)O)(C)O
• SMILES (Isomeric): CC(=O)OC1C2C(C2(C)C)C3C1C(CCCC3(C)O)(C)O
• InChI: InChI=1S/C17H28O4/c1-9(18)21-14-12-10(15(12,2)3)11-13(14)17(5,20)8-6-7-16(11,4)19/h10-14,19-20H,6-8H2,1-5H3
• InChI Key: GMVSBFBQBSROPT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	+	0.6469	64.69%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6325	63.25%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9212	92.12%
OATP1B3 inhibitior	+	0.9121	91.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9321	93.21%
BSEP inhibitior	-	0.9455	94.55%
P-glycoprotein inhibitior	-	0.8600	86.00%
P-glycoprotein substrate	-	0.9464	94.64%
CYP3A4 substrate	+	0.5501	55.01%
CYP2C9 substrate	-	0.6408	64.08%
CYP2D6 substrate	-	0.8633	86.33%
CYP3A4 inhibition	-	0.8528	85.28%
CYP2C9 inhibition	-	0.6600	66.00%
CYP2C19 inhibition	-	0.7847	78.47%
CYP2D6 inhibition	-	0.9553	95.53%
CYP1A2 inhibition	-	0.6193	61.93%
CYP2C8 inhibition	-	0.9378	93.78%
CYP inhibitory promiscuity	-	0.9606	96.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6031	60.31%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.8936	89.36%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8601	86.01%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5478	54.78%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5306	53.06%
skin sensitisation	-	0.7190	71.90%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5869	58.69%
Acute Oral Toxicity (c)	III	0.4756	47.56%
Estrogen receptor binding	+	0.7866	78.66%
Androgen receptor binding	-	0.6523	65.23%
Thyroid receptor binding	+	0.7210	72.10%
Glucocorticoid receptor binding	+	0.6447	64.47%
Aromatase binding	-	0.6214	62.14%
PPAR gamma	-	0.6319	63.19%
Honey bee toxicity	-	0.8233	82.33%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8516	85.16%

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	94.56%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.29%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.91%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	87.67%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.02%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.04%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.83%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.78%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.69%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.68%	92.94%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.64%	98.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065672
• LOTUS: LTS0206311
• wikiData: Q104167299