4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol

Details

• Internal ID: a47d5544-7f70-4e9a-a239-3de10975d113
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol
• InChI: InChI=1S/C15H26O3/c1-9(2)14-8-5-10(3)11-6-7-13(4,16)15(11,17)12(14)18-14/h9-12,16-17H,5-8H2,1-4H3
• InChI Key: RVUOKEAXBYPMTK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 3
• 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	+	0.9675	96.75%
Caco-2	+	0.5455	54.55%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4604	46.04%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9354	93.54%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8947	89.47%
P-glycoprotein inhibitior	-	0.9338	93.38%
P-glycoprotein substrate	-	0.8893	88.93%
CYP3A4 substrate	+	0.6049	60.49%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.7486	74.86%
CYP3A4 inhibition	-	0.8563	85.63%
CYP2C9 inhibition	-	0.6141	61.41%
CYP2C19 inhibition	-	0.6103	61.03%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	+	0.5052	50.52%
CYP2C8 inhibition	-	0.8697	86.97%
CYP inhibitory promiscuity	-	0.9732	97.32%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6178	61.78%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.7023	70.23%
Skin irritation	-	0.5638	56.38%
Skin corrosion	-	0.8969	89.69%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5351	53.51%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5086	50.86%
skin sensitisation	-	0.7226	72.26%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7150	71.50%
Acute Oral Toxicity (c)	III	0.4547	45.47%
Estrogen receptor binding	+	0.5466	54.66%
Androgen receptor binding	+	0.6265	62.65%
Thyroid receptor binding	+	0.6631	66.31%
Glucocorticoid receptor binding	-	0.5570	55.70%
Aromatase binding	-	0.4878	48.78%
PPAR gamma	-	0.6955	69.55%
Honey bee toxicity	-	0.8664	86.64%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7706	77.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.56%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.15%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.67%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	85.32%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.05%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.01%	97.14%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	83.64%	98.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.84%	89.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.58%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.51%	93.56%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.41%	92.78%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.65%	95.71%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.38%	95.36%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.27%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.05%	95.89%

Plants that contains it

• Aphanamixis polystachya

Cross-Links

• PubChem: 73803869
• LOTUS: LTS0109679
• wikiData: Q105246328