2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yl acetate

Details

• Internal ID: 81748f8d-b590-43e6-afa9-0a24c47cb065
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yl acetate
• InChI: InChI=1S/C22H36O2/c1-17-9-7-11-18(2)13-15-21(22(5,6)24-20(4)23)16-14-19(3)12-8-10-17/h9,12-13,21H,7-8,10-11,14-16H2,1-6H3/b17-9+,18-13+,19-12+/t21-/m1/s1
• InChI Key: NDFDRQHQRCDSBQ-YSZGTQNGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₂
• Molecular Weight: 332.50 g/mol
• Exact Mass: 332.271530387 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 6.53
• 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	+	0.9962	99.62%
Caco-2	+	0.7452	74.52%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5722	57.22%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9716	97.16%
OATP1B3 inhibitior	+	0.9072	90.72%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7935	79.35%
P-glycoprotein inhibitior	+	0.6473	64.73%
P-glycoprotein substrate	-	0.9187	91.87%
CYP3A4 substrate	+	0.5062	50.62%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.8846	88.46%
CYP2C9 inhibition	-	0.6881	68.81%
CYP2C19 inhibition	+	0.5066	50.66%
CYP2D6 inhibition	-	0.9273	92.73%
CYP1A2 inhibition	-	0.7324	73.24%
CYP2C8 inhibition	-	0.7030	70.30%
CYP inhibitory promiscuity	-	0.7719	77.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6628	66.28%
Carcinogenicity (trinary)	Non-required	0.5024	50.24%
Eye corrosion	-	0.8368	83.68%
Eye irritation	-	0.8102	81.02%
Skin irritation	+	0.6342	63.42%
Skin corrosion	-	0.9952	99.52%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8717	87.17%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5197	51.97%
skin sensitisation	+	0.8603	86.03%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.4922	49.22%
Acute Oral Toxicity (c)	III	0.7909	79.09%
Estrogen receptor binding	+	0.5706	57.06%
Androgen receptor binding	-	0.7574	75.74%
Thyroid receptor binding	+	0.5224	52.24%
Glucocorticoid receptor binding	+	0.5550	55.50%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6552	65.52%
Honey bee toxicity	-	0.8994	89.94%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9898	98.98%

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	97.23%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.04%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.02%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.08%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.00%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163051321
• LOTUS: LTS0124518
• wikiData: Q105177518