1a-Methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-ol

Details

• Internal ID: 06068bba-876d-4da0-94e7-eec118201598
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1a-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-ol
• InChI: InChI=1S/C15H24O2/c1-8(2)10-6-5-9(3)12-11(16)7-15(4)14(17-15)13(10)12/h8,10-14,16H,3,5-7H2,1-2,4H3
• InChI Key: AHJPSRZCTZKFJR-UHFFFAOYSA-N
• Popularity: 3 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: 2.60
• Atomic LogP (AlogP): 2.76
• 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	+	0.9922	99.22%
Caco-2	+	0.7189	71.89%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5819	58.19%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9104	91.04%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9318	93.18%
P-glycoprotein inhibitior	-	0.9299	92.99%
P-glycoprotein substrate	-	0.7924	79.24%
CYP3A4 substrate	+	0.5583	55.83%
CYP2C9 substrate	-	0.6219	62.19%
CYP2D6 substrate	-	0.6974	69.74%
CYP3A4 inhibition	-	0.8510	85.10%
CYP2C9 inhibition	-	0.6323	63.23%
CYP2C19 inhibition	+	0.5086	50.86%
CYP2D6 inhibition	-	0.9169	91.69%
CYP1A2 inhibition	-	0.5612	56.12%
CYP2C8 inhibition	-	0.9150	91.50%
CYP inhibitory promiscuity	-	0.8624	86.24%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5995	59.95%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.5425	54.25%
Skin irritation	-	0.5632	56.32%
Skin corrosion	-	0.9209	92.09%
Ames mutagenesis	-	0.7253	72.53%
Human Ether-a-go-go-Related Gene inhibition	-	0.5823	58.23%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	+	0.4906	49.06%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5704	57.04%
Acute Oral Toxicity (c)	III	0.6909	69.09%
Estrogen receptor binding	-	0.5261	52.61%
Androgen receptor binding	+	0.5562	55.62%
Thyroid receptor binding	+	0.6547	65.47%
Glucocorticoid receptor binding	+	0.5596	55.96%
Aromatase binding	-	0.7472	74.72%
PPAR gamma	-	0.6692	66.92%
Honey bee toxicity	-	0.8522	85.22%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9067	90.67%

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	95.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.06%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.76%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.73%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.51%	94.45%
CHEMBL1871	P10275	Androgen Receptor	86.75%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.68%	100.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.92%	98.46%
CHEMBL221	P23219	Cyclooxygenase-1	84.75%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.72%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.33%	97.14%
CHEMBL259	P32245	Melanocortin receptor 4	83.32%	95.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.21%	93.56%

Plants that contains it

• Chrysopogon zizanioides

Cross-Links

• PubChem: 13874492
• LOTUS: LTS0091670
• wikiData: Q104912282