4,8,9,11b-tetramethyl-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-4-carboxylic acid

Details

• Internal ID: adc48b0f-9fe6-4eb8-b60e-44d9f864539c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: 4,8,9,11b-tetramethyl-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-4-carboxylic acid
• SMILES (Canonical): CC1C=C2CCC3C(C2CC=C1C)(CCCC3(C)C(=O)O)C
• SMILES (Isomeric): CC1C=C2CCC3C(C2CC=C1C)(CCCC3(C)C(=O)O)C
• InChI: InChI=1S/C20H30O2/c1-13-6-8-16-15(12-14(13)2)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12,14,16-17H,5,7-11H2,1-4H3,(H,21,22)
• InChI Key: XRHPKGGPYDCYHK-UHFFFAOYSA-N
• Popularity: 0 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: 4.60
• Atomic LogP (AlogP): 5.21
• 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	+	0.9965	99.65%
Caco-2	+	0.8335	83.35%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5061	50.61%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.8154	81.54%
OATP1B3 inhibitior	-	0.3048	30.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.8421	84.21%
P-glycoprotein inhibitior	-	0.7687	76.87%
P-glycoprotein substrate	-	0.8162	81.62%
CYP3A4 substrate	+	0.6028	60.28%
CYP2C9 substrate	-	0.5859	58.59%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.8867	88.67%
CYP2C9 inhibition	+	0.6640	66.40%
CYP2C19 inhibition	+	0.6268	62.68%
CYP2D6 inhibition	-	0.9260	92.60%
CYP1A2 inhibition	-	0.6871	68.71%
CYP2C8 inhibition	-	0.8039	80.39%
CYP inhibitory promiscuity	-	0.8680	86.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5886	58.86%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.9218	92.18%
Skin irritation	-	0.6100	61.00%
Skin corrosion	-	0.9750	97.50%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4093	40.93%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5848	58.48%
skin sensitisation	+	0.6639	66.39%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7347	73.47%
Acute Oral Toxicity (c)	III	0.7425	74.25%
Estrogen receptor binding	+	0.5420	54.20%
Androgen receptor binding	+	0.5807	58.07%
Thyroid receptor binding	+	0.7135	71.35%
Glucocorticoid receptor binding	+	0.6157	61.57%
Aromatase binding	+	0.5441	54.41%
PPAR gamma	+	0.5189	51.89%
Honey bee toxicity	-	0.9425	94.25%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.49%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.98%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.35%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.87%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.10%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.42%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.27%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.20%	99.23%

Plants that contains it

• Pinus strobus

Cross-Links

• PubChem: 12443076
• LOTUS: LTS0060877
• wikiData: Q104253553