9,9-Dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acid

Details

• Internal ID: 64b6da76-b449-44d0-b8df-27f24c320501
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: (1S,5R,6R,9R)-10,10-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
• SMILES (Canonical): CC1(CC2CCC(C13C2CC(=O)C3=C)C(=O)O)C
• SMILES (Isomeric): CC1(C[C@H]2CC[C@H]([C@@]13[C@@H]2CC(=O)C3=C)C(=O)O)C
• InChI: InChI=1S/C15H20O3/c1-8-12(16)6-11-9-4-5-10(13(17)18)15(8,11)14(2,3)7-9/h9-11H,1,4-7H2,2-3H3,(H,17,18)/t9-,10+,11-,15+/m1/s1
• InChI Key: NFDGWNUTVNONNC-RSQPEXBXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• DTXSID501003101
• 9,9-Dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.5375	53.75%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8736	87.36%
OATP2B1 inhibitior	-	0.8398	83.98%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.8179	81.79%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9409	94.09%
P-glycoprotein inhibitior	-	0.9432	94.32%
P-glycoprotein substrate	-	0.8216	82.16%
CYP3A4 substrate	+	0.5954	59.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8858	88.58%
CYP3A4 inhibition	-	0.8867	88.67%
CYP2C9 inhibition	-	0.8484	84.84%
CYP2C19 inhibition	-	0.8812	88.12%
CYP2D6 inhibition	-	0.9359	93.59%
CYP1A2 inhibition	-	0.8272	82.72%
CYP2C8 inhibition	-	0.8764	87.64%
CYP inhibitory promiscuity	-	0.9492	94.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9743	97.43%
Carcinogenicity (trinary)	Non-required	0.5432	54.32%
Eye corrosion	-	0.9854	98.54%
Eye irritation	+	0.7417	74.17%
Skin irritation	+	0.5182	51.82%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8054	80.54%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5493	54.93%
skin sensitisation	+	0.5397	53.97%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4557	45.57%
Acute Oral Toxicity (c)	III	0.5054	50.54%
Estrogen receptor binding	-	0.7672	76.72%
Androgen receptor binding	+	0.5348	53.48%
Thyroid receptor binding	-	0.8178	81.78%
Glucocorticoid receptor binding	-	0.6915	69.15%
Aromatase binding	-	0.6644	66.44%
PPAR gamma	-	0.7777	77.77%
Honey bee toxicity	-	0.9072	90.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9963	99.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	90.53%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.64%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.02%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.94%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.70%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.47%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.15%	85.14%
CHEMBL2581	P07339	Cathepsin D	84.55%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.88%	100.00%
CHEMBL217	P14416	Dopamine D2 receptor	80.82%	95.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 128477
• LOTUS: LTS0179266
• wikiData: Q105178391