7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol

Details

• Internal ID: 1308a53f-582d-421c-aa4d-a0be7badeefa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 7-methyl-4-methylidene-1a-propan-2-yl-3,4a,5,6,7a,7b-hexahydro-2H-azuleno[7,8-b]oxiren-7-ol
• SMILES (Canonical): CC(C)C12CCC(=C)C3CCC(C3C1O2)(C)O
• SMILES (Isomeric): CC(C)C12CCC(=C)C3CCC(C3C1O2)(C)O
• InChI: InChI=1S/C15H24O2/c1-9(2)15-8-5-10(3)11-6-7-14(4,16)12(11)13(15)17-15/h9,11-13,16H,3,5-8H2,1-2,4H3
• InChI Key: DHOMMAYDBREASS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.7023	70.23%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5428	54.28%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.8648	86.48%
OATP1B3 inhibitior	+	0.9301	93.01%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9200	92.00%
P-glycoprotein inhibitior	-	0.9112	91.12%
P-glycoprotein substrate	-	0.8286	82.86%
CYP3A4 substrate	+	0.5731	57.31%
CYP2C9 substrate	-	0.7659	76.59%
CYP2D6 substrate	-	0.7495	74.95%
CYP3A4 inhibition	-	0.8823	88.23%
CYP2C9 inhibition	+	0.5062	50.62%
CYP2C19 inhibition	+	0.5228	52.28%
CYP2D6 inhibition	-	0.9287	92.87%
CYP1A2 inhibition	+	0.6364	63.64%
CYP2C8 inhibition	-	0.7271	72.71%
CYP inhibitory promiscuity	-	0.8980	89.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5773	57.73%
Eye corrosion	-	0.9703	97.03%
Eye irritation	+	0.6226	62.26%
Skin irritation	-	0.5358	53.58%
Skin corrosion	-	0.9344	93.44%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5781	57.81%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.5819	58.19%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6010	60.10%
Acute Oral Toxicity (c)	III	0.6166	61.66%
Estrogen receptor binding	-	0.6427	64.27%
Androgen receptor binding	+	0.5710	57.10%
Thyroid receptor binding	-	0.5706	57.06%
Glucocorticoid receptor binding	-	0.5101	51.01%
Aromatase binding	-	0.7204	72.04%
PPAR gamma	-	0.7640	76.40%
Honey bee toxicity	-	0.9100	91.00%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9049	90.49%

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	95.25%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.45%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.82%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.57%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.84%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	84.32%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	84.16%	95.93%
CHEMBL206	P03372	Estrogen receptor alpha	81.06%	97.64%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.88%	92.94%
CHEMBL242	Q92731	Estrogen receptor beta	80.42%	98.35%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.39%	97.14%

Plants that contains it

• Alisma plantago-aquatica subsp. orientale
• Commiphora gileadensis
• Erythrina variegata

Cross-Links

• PubChem: 73200841
• LOTUS: LTS0216626
• wikiData: Q104980586