2-[(3R,6E,10Z)-6,10-dimethyl-3-bicyclo[12.1.0]pentadeca-1,6,10,14-tetraenyl]propan-2-yl acetate

Details

• Internal ID: e7f01c18-1f5b-482f-8b9e-a4a782a3aadf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(3R,6E,10Z)-6,10-dimethyl-3-bicyclo[12.1.0]pentadeca-1,6,10,14-tetraenyl]propan-2-yl acetate
• SMILES (Canonical): CC1=CCCC2=CC2=CC(CCC(=CCC1)C)C(C)(C)OC(=O)C
• SMILES (Isomeric): C/C/1=C/CCC2=CC2=C[C@@H](CC/C(=C/CC1)/C)C(C)(C)OC(=O)C
• InChI: InChI=1S/C22H32O2/c1-16-8-6-9-17(2)12-13-21(22(4,5)24-18(3)23)15-20-14-19(20)11-7-10-16/h9-10,14-15,21H,6-8,11-13H2,1-5H3/b16-10-,17-9+,20-15?/t21-/m1/s1
• InChI Key: FAMFGSIYALRNBN-XVMIHJPNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₂
• Molecular Weight: 328.50 g/mol
• Exact Mass: 328.240230259 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 6.06
• 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	+	0.9961	99.61%
Caco-2	+	0.7979	79.79%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5061	50.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9526	95.26%
OATP1B3 inhibitior	+	0.9164	91.64%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9692	96.92%
P-glycoprotein inhibitior	+	0.6593	65.93%
P-glycoprotein substrate	-	0.8475	84.75%
CYP3A4 substrate	+	0.5893	58.93%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8711	87.11%
CYP3A4 inhibition	-	0.8958	89.58%
CYP2C9 inhibition	-	0.5129	51.29%
CYP2C19 inhibition	+	0.6898	68.98%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.6130	61.30%
CYP2C8 inhibition	-	0.6910	69.10%
CYP inhibitory promiscuity	-	0.7967	79.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5162	51.62%
Eye corrosion	-	0.9217	92.17%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.5337	53.37%
Skin corrosion	-	0.9891	98.91%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8397	83.97%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.7858	78.58%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5764	57.64%
Acute Oral Toxicity (c)	III	0.7966	79.66%
Estrogen receptor binding	+	0.6185	61.85%
Androgen receptor binding	-	0.6360	63.60%
Thyroid receptor binding	+	0.5872	58.72%
Glucocorticoid receptor binding	+	0.7080	70.80%
Aromatase binding	+	0.6089	60.89%
PPAR gamma	+	0.7336	73.36%
Honey bee toxicity	-	0.8152	81.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9911	99.11%

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	95.51%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.89%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.27%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.47%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.85%	90.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.13%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.82%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.66%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.24%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.87%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.09%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101013708
• LOTUS: LTS0004725
• wikiData: Q104992319