methyl (2S)-2-[(1E,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate

Details

• Internal ID: 0f85ba2e-f407-4d21-a06a-d038b6f2a1aa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: methyl (2S)-2-[(1E,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate
• InChI: InChI=1S/C21H32O2/c1-16-8-6-10-17(2)12-14-20(19(4)21(22)23-5)15-13-18(3)11-7-9-16/h8,11-12,14,19H,6-7,9-10,13,15H2,1-5H3/b16-8+,17-12+,18-11+,20-14+/t19-/m0/s1
• InChI Key: CSISVZSQGYIHDO-SPSFFMBZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₂
• Molecular Weight: 316.50 g/mol
• Exact Mass: 316.240230259 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 5.92
• 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	+	0.9965	99.65%
Caco-2	+	0.8554	85.54%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.3813	38.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9700	97.00%
OATP1B3 inhibitior	+	0.9254	92.54%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8491	84.91%
P-glycoprotein inhibitior	+	0.6041	60.41%
P-glycoprotein substrate	-	0.9304	93.04%
CYP3A4 substrate	-	0.5538	55.38%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8863	88.63%
CYP3A4 inhibition	-	0.9304	93.04%
CYP2C9 inhibition	-	0.8753	87.53%
CYP2C19 inhibition	-	0.8080	80.80%
CYP2D6 inhibition	-	0.9499	94.99%
CYP1A2 inhibition	-	0.7454	74.54%
CYP2C8 inhibition	-	0.9253	92.53%
CYP inhibitory promiscuity	-	0.8426	84.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6928	69.28%
Carcinogenicity (trinary)	Non-required	0.6294	62.94%
Eye corrosion	-	0.6637	66.37%
Eye irritation	-	0.8156	81.56%
Skin irritation	+	0.5265	52.65%
Skin corrosion	-	0.9942	99.42%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8448	84.48%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5159	51.59%
skin sensitisation	+	0.6300	63.00%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.4912	49.12%
Acute Oral Toxicity (c)	III	0.8126	81.26%
Estrogen receptor binding	-	0.6979	69.79%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5784	57.84%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6987	69.87%
PPAR gamma	+	0.6129	61.29%
Honey bee toxicity	-	0.9024	90.24%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9855	98.55%

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	94.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.73%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.51%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.25%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.86%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.50%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.70%	94.33%
CHEMBL4208	P20618	Proteasome component C5	83.46%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.07%	90.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.06%	95.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.61%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.56%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162903600
• LOTUS: LTS0145662
• wikiData: Q104969318