(3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-2-yl) acetate

Details

• Internal ID: 1289bd5e-62fe-4bc2-acb1-38c5926979a8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-2-yl) acetate
• SMILES (Canonical): CC1CCC(=C(C)C)C2C1CC(C(=C2)C)OC(=O)C
• SMILES (Isomeric): CC1CCC(=C(C)C)C2C1CC(C(=C2)C)OC(=O)C
• InChI: InChI=1S/C17H26O2/c1-10(2)14-7-6-11(3)15-9-17(19-13(5)18)12(4)8-16(14)15/h8,11,15-17H,6-7,9H2,1-5H3
• InChI Key: COZXYLPUTNJTGH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9315	93.15%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6241	62.41%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9318	93.18%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7879	78.79%
P-glycoprotein inhibitior	-	0.8074	80.74%
P-glycoprotein substrate	-	0.8330	83.30%
CYP3A4 substrate	+	0.5716	57.16%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8518	85.18%
CYP3A4 inhibition	-	0.8116	81.16%
CYP2C9 inhibition	-	0.8743	87.43%
CYP2C19 inhibition	+	0.6139	61.39%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	-	0.7489	74.89%
CYP2C8 inhibition	-	0.7024	70.24%
CYP inhibitory promiscuity	-	0.7648	76.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.5413	54.13%
Eye corrosion	-	0.9718	97.18%
Eye irritation	-	0.7405	74.05%
Skin irritation	-	0.5811	58.11%
Skin corrosion	-	0.9883	98.83%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7190	71.90%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.7232	72.32%
skin sensitisation	+	0.6666	66.66%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7363	73.63%
Acute Oral Toxicity (c)	III	0.6960	69.60%
Estrogen receptor binding	-	0.7419	74.19%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5931	59.31%
Glucocorticoid receptor binding	-	0.6655	66.55%
Aromatase binding	-	0.8456	84.56%
PPAR gamma	-	0.6410	64.10%
Honey bee toxicity	-	0.8475	84.75%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	+	0.9963	99.63%

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	96.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.98%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.47%	91.19%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.47%	81.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.85%	89.00%

Plants that contains it

• Marsupella aquatica

Cross-Links

• PubChem: 163042583
• LOTUS: LTS0052844
• wikiData: Q104967398