(1R,2Z,6Z,10E,14R)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid

Details

• Internal ID: 0c1098e0-bcbc-41a8-8a11-40715c5b463e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: (1R,2Z,6Z,10E,14R)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid
• InChI: InChI=1S/C20H30O2/c1-14-7-5-8-15(2)11-12-17-18(20(17,3)4)13-16(19(21)22)10-6-9-14/h8-9,13,17-18H,5-7,10-12H2,1-4H3,(H,21,22)/b14-9-,15-8+,16-13-/t17-,18-/m1/s1
• InChI Key: JXHXWPLGLBBOQS-QLTGFKHFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.52
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.8540	85.40%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4714	47.14%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.9551	95.51%
OATP1B3 inhibitior	-	0.2231	22.31%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6561	65.61%
P-glycoprotein inhibitior	-	0.7853	78.53%
P-glycoprotein substrate	-	0.9497	94.97%
CYP3A4 substrate	+	0.5316	53.16%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.9180	91.80%
CYP3A4 inhibition	-	0.8746	87.46%
CYP2C9 inhibition	+	0.5943	59.43%
CYP2C19 inhibition	+	0.5782	57.82%
CYP2D6 inhibition	-	0.9244	92.44%
CYP1A2 inhibition	-	0.6682	66.82%
CYP2C8 inhibition	-	0.7710	77.10%
CYP inhibitory promiscuity	-	0.9103	91.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6109	61.09%
Eye corrosion	-	0.9231	92.31%
Eye irritation	-	0.8616	86.16%
Skin irritation	+	0.5520	55.20%
Skin corrosion	-	0.9761	97.61%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.8048	80.48%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4816	48.16%
Acute Oral Toxicity (c)	III	0.5928	59.28%
Estrogen receptor binding	-	0.5143	51.43%
Androgen receptor binding	-	0.5567	55.67%
Thyroid receptor binding	+	0.6639	66.39%
Glucocorticoid receptor binding	+	0.7374	73.74%
Aromatase binding	-	0.5985	59.85%
PPAR gamma	+	0.6287	62.87%
Honey bee toxicity	-	0.9195	91.95%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6451	64.51%
Fish aquatic toxicity	+	0.9940	99.40%

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	95.37%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.50%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.54%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.15%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.18%	100.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.72%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.92%	94.08%

Plants that contains it

• Euphorbia ebracteolata

Cross-Links

• PubChem: 15386449
• LOTUS: LTS0262101
• wikiData: Q105136584