2,6,17-Trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carboxylic acid

Details

• Internal ID: d7f2c56a-0bec-4d94-8ebc-2abe20322e39
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carboxylic acid
• SMILES (Canonical): CC1CCC23C1CCC2(C4CC5(CCC(C5CC4=C3C(=O)O)C(C)C)C)C
• SMILES (Isomeric): CC1CCC23C1CCC2(C4CC5(CCC(C5CC4=C3C(=O)O)C(C)C)C)C
• InChI: InChI=1S/C25H38O2/c1-14(2)16-7-9-23(4)13-20-17(12-19(16)23)21(22(26)27)25-11-6-15(3)18(25)8-10-24(20,25)5/h14-16,18-20H,6-13H2,1-5H3,(H,26,27)
• InChI Key: GTPDAZPJWLNUDK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₂
• Molecular Weight: 370.60 g/mol
• Exact Mass: 370.287180451 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.31
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.7050	70.50%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.3948	39.48%
OATP2B1 inhibitior	-	0.8653	86.53%
OATP1B1 inhibitior	+	0.8954	89.54%
OATP1B3 inhibitior	-	0.2727	27.27%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.4503	45.03%
P-glycoprotein inhibitior	-	0.5810	58.10%
P-glycoprotein substrate	-	0.6676	66.76%
CYP3A4 substrate	+	0.6255	62.55%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.9104	91.04%
CYP3A4 inhibition	-	0.9372	93.72%
CYP2C9 inhibition	+	0.5569	55.69%
CYP2C19 inhibition	+	0.5776	57.76%
CYP2D6 inhibition	-	0.9210	92.10%
CYP1A2 inhibition	-	0.7459	74.59%
CYP2C8 inhibition	-	0.6817	68.17%
CYP inhibitory promiscuity	-	0.8710	87.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6015	60.15%
Eye corrosion	-	0.9684	96.84%
Eye irritation	-	0.9460	94.60%
Skin irritation	+	0.5617	56.17%
Skin corrosion	-	0.9813	98.13%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3924	39.24%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6301	63.01%
skin sensitisation	+	0.7627	76.27%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8379	83.79%
Acute Oral Toxicity (c)	III	0.7450	74.50%
Estrogen receptor binding	+	0.8803	88.03%
Androgen receptor binding	+	0.7677	76.77%
Thyroid receptor binding	+	0.6888	68.88%
Glucocorticoid receptor binding	+	0.8407	84.07%
Aromatase binding	+	0.7367	73.67%
PPAR gamma	-	0.4890	48.90%
Honey bee toxicity	-	0.8098	80.98%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9966	99.66%

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	95.45%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.95%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.81%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.03%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.02%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.36%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.02%	93.04%
CHEMBL2581	P07339	Cathepsin D	84.93%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.37%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.35%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.43%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.93%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.00%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12314898
• LOTUS: LTS0207392
• wikiData: Q105019202