[(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate

Details

• Internal ID: 0e6cb664-a212-44a0-88ea-90c24ea4054b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: [(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate
• InChI: InChI=1S/C24H36O4/c1-17(2)23-14-13-22(16-27-20(5)25)12-8-10-18(3)9-7-11-19(4)15-24(23)28-21(6)26/h10-11,13-14,17,24H,7-9,12,15-16H2,1-6H3/b18-10+,19-11+,22-13-,23-14-/t24-/m1/s1
• InChI Key: NNSUTKYOCUOXJH-FIMIFSETSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₄
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.26135963 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 5.85
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.6467	64.67%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8896	88.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9290	92.90%
OATP1B3 inhibitior	+	0.9100	91.00%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9445	94.45%
P-glycoprotein inhibitior	+	0.7033	70.33%
P-glycoprotein substrate	-	0.7861	78.61%
CYP3A4 substrate	+	0.5591	55.91%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8863	88.63%
CYP3A4 inhibition	-	0.7372	73.72%
CYP2C9 inhibition	-	0.7829	78.29%
CYP2C19 inhibition	-	0.7655	76.55%
CYP2D6 inhibition	-	0.8622	86.22%
CYP1A2 inhibition	-	0.6399	63.99%
CYP2C8 inhibition	-	0.6634	66.34%
CYP inhibitory promiscuity	-	0.8447	84.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.6344	63.44%
Eye corrosion	-	0.9680	96.80%
Eye irritation	-	0.7328	73.28%
Skin irritation	-	0.7129	71.29%
Skin corrosion	-	0.9900	99.00%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8615	86.15%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6374	63.74%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6053	60.53%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6037	60.37%
Acute Oral Toxicity (c)	III	0.5667	56.67%
Estrogen receptor binding	+	0.5615	56.15%
Androgen receptor binding	-	0.5248	52.48%
Thyroid receptor binding	+	0.6033	60.33%
Glucocorticoid receptor binding	+	0.6871	68.71%
Aromatase binding	-	0.6421	64.21%
PPAR gamma	+	0.5600	56.00%
Honey bee toxicity	-	0.7352	73.52%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.9947	99.47%

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	98.96%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.28%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.28%	94.45%
CHEMBL4208	P20618	Proteasome component C5	84.84%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.80%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.28%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.36%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.17%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.56%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	80.49%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162955119
• LOTUS: LTS0093764
• wikiData: Q105182296