Methyl 1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulene-4-carboxylate

Details

• Internal ID: 4b7b48bb-b253-464d-a4f8-a9cd37542069
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl 1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulene-4-carboxylate
• SMILES (Canonical): CC1CCC2=C(CCC(CC12)C(=C)C)C(=O)OC
• SMILES (Isomeric): CC1CCC2=C(CCC(CC12)C(=C)C)C(=O)OC
• InChI: InChI=1S/C16H24O2/c1-10(2)12-6-8-14(16(17)18-4)13-7-5-11(3)15(13)9-12/h11-12,15H,1,5-9H2,2-4H3
• InChI Key: HOXPWZTVWIBECM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₂
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.88
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.8890	88.90%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.3615	36.15%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9273	92.73%
OATP1B3 inhibitior	+	0.9117	91.17%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6349	63.49%
P-glycoprotein inhibitior	-	0.8305	83.05%
P-glycoprotein substrate	-	0.7065	70.65%
CYP3A4 substrate	+	0.5775	57.75%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.8804	88.04%
CYP3A4 inhibition	-	0.9084	90.84%
CYP2C9 inhibition	-	0.7085	70.85%
CYP2C19 inhibition	-	0.6505	65.05%
CYP2D6 inhibition	-	0.9265	92.65%
CYP1A2 inhibition	-	0.6053	60.53%
CYP2C8 inhibition	-	0.6899	68.99%
CYP inhibitory promiscuity	-	0.8850	88.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6201	62.01%
Eye corrosion	-	0.8622	86.22%
Eye irritation	+	0.6113	61.13%
Skin irritation	-	0.6206	62.06%
Skin corrosion	-	0.9874	98.74%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3793	37.93%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.5134	51.34%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5840	58.40%
Acute Oral Toxicity (c)	III	0.7889	78.89%
Estrogen receptor binding	-	0.8483	84.83%
Androgen receptor binding	-	0.5407	54.07%
Thyroid receptor binding	-	0.5758	57.58%
Glucocorticoid receptor binding	+	0.5621	56.21%
Aromatase binding	-	0.7860	78.60%
PPAR gamma	-	0.7216	72.16%
Honey bee toxicity	-	0.8778	87.78%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9953	99.53%

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	95.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.92%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	91.93%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	91.09%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.25%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	88.41%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.12%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.59%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.58%	96.95%

Plants that contains it

• Aquilaria malaccensis
• Zingiber officinale

Cross-Links

• PubChem: 5319669
• NPASS: NPC266093