3-[(1S,4R,5R,6S,9R)-5,10-dimethyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoic acid

Details

• Internal ID: f4f1688b-f027-4d37-9f20-03ee041cc390
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids
• IUPAC Name: 3-[(1S,4R,5R,6S,9R)-5,10-dimethyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoic acid
• InChI: InChI=1S/C20H30O2/c1-13(2)16-7-10-20-11-14(3)15(12-20)5-6-17(20)19(16,4)9-8-18(21)22/h11,15-17H,1,5-10,12H2,2-4H3,(H,21,22)/t15-,16-,17+,19-,20-/m1/s1
• InChI Key: AGSHIDBRPZRUMH-HPUSYDDDSA-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: 5.40
• Atomic LogP (AlogP): 5.21
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.8196	81.96%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.3816	38.16%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.9042	90.42%
OATP1B3 inhibitior	+	0.8221	82.21%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.4769	47.69%
P-glycoprotein inhibitior	-	0.7601	76.01%
P-glycoprotein substrate	-	0.6049	60.49%
CYP3A4 substrate	+	0.6131	61.31%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.7500	75.00%
CYP2C9 inhibition	-	0.7910	79.10%
CYP2C19 inhibition	-	0.8140	81.40%
CYP2D6 inhibition	-	0.9449	94.49%
CYP1A2 inhibition	-	0.8185	81.85%
CYP2C8 inhibition	-	0.6208	62.08%
CYP inhibitory promiscuity	-	0.8975	89.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6292	62.92%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.7916	79.16%
Skin irritation	-	0.5220	52.20%
Skin corrosion	-	0.9599	95.99%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4829	48.29%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5130	51.30%
skin sensitisation	+	0.5620	56.20%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6890	68.90%
Acute Oral Toxicity (c)	III	0.6865	68.65%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5309	53.09%
Thyroid receptor binding	+	0.6731	67.31%
Glucocorticoid receptor binding	+	0.8604	86.04%
Aromatase binding	+	0.5495	54.95%
PPAR gamma	+	0.5697	56.97%
Honey bee toxicity	-	0.8830	88.30%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.27%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.06%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.14%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.27%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.69%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	84.74%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.45%	93.00%
CHEMBL5028	O14672	ADAM10	82.00%	97.50%

Plants that contains it

• Excoecaria agallocha

Cross-Links

• PubChem: 102263601
• LOTUS: LTS0271882
• wikiData: Q104912003