[(1S,2S,6S,7R,11R)-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate

Details

• Internal ID: b657a2d7-2cbd-4b11-82bb-fd0da82c259e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(1S,2S,6S,7R,11R)-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate
• SMILES (Canonical): CC(=O)OC1C2C(=C)CCC1(C3(C2(CCC3)C)C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@@H]2C(=C)CC[C@]1([C@@]3([C@]2(CCC3)C)C)C
• InChI: InChI=1S/C17H26O2/c1-11-7-10-16(4)14(19-12(2)18)13(11)15(3)8-6-9-17(15,16)5/h13-14H,1,6-10H2,2-5H3/t13-,14+,15-,16+,17-/m0/s1
• InChI Key: QPTZYJXATXUWLY-NNXHMXCWSA-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: 4.20
• Atomic LogP (AlogP): 4.10
• 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	+	0.9969	99.69%
Caco-2	+	0.7985	79.85%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4987	49.87%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.8673	86.73%
OATP1B3 inhibitior	+	0.8580	85.80%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8855	88.55%
P-glycoprotein inhibitior	-	0.8160	81.60%
P-glycoprotein substrate	-	0.9412	94.12%
CYP3A4 substrate	+	0.6016	60.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.7807	78.07%
CYP2C9 inhibition	-	0.8354	83.54%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9389	93.89%
CYP1A2 inhibition	-	0.5949	59.49%
CYP2C8 inhibition	-	0.6529	65.29%
CYP inhibitory promiscuity	-	0.8560	85.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4949	49.49%
Eye corrosion	-	0.9758	97.58%
Eye irritation	+	0.5973	59.73%
Skin irritation	+	0.6187	61.87%
Skin corrosion	-	0.9827	98.27%
Ames mutagenesis	-	0.7123	71.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.6873	68.73%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5916	59.16%
skin sensitisation	+	0.6203	62.03%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5994	59.94%
Acute Oral Toxicity (c)	III	0.7899	78.99%
Estrogen receptor binding	+	0.5385	53.85%
Androgen receptor binding	+	0.6751	67.51%
Thyroid receptor binding	-	0.6330	63.30%
Glucocorticoid receptor binding	-	0.6708	67.08%
Aromatase binding	-	0.5185	51.85%
PPAR gamma	-	0.7002	70.02%
Honey bee toxicity	-	0.8402	84.02%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.00%	95.50%
CHEMBL2581	P07339	Cathepsin D	88.86%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.63%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.14%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.86%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.04%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.61%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.68%	95.56%

Plants that contains it

• Reboulia hemisphaerica

Cross-Links

• PubChem: 15819324
• LOTUS: LTS0023756
• wikiData: Q105225602