Ochracene G

Details

• Internal ID: f4f0f73a-b941-441c-9e9d-21ff0771a7f1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (7S,9aS)-7,9a-dimethyl-3-oxo-2,7,8,9-tetrahydro-1H-benzo[7]annulene-6-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC(=O)C=C2C=C1C(=O)O)C
• SMILES (Isomeric): C[C@H]1CC[C@]2(CCC(=O)C=C2C=C1C(=O)O)C
• InChI: InChI=1S/C14H18O3/c1-9-3-5-14(2)6-4-11(15)7-10(14)8-12(9)13(16)17/h7-9H,3-6H2,1-2H3,(H,16,17)/t9-,14-/m0/s1
• InChI Key: KDBUFFZDANTVQQ-XPTSAGLGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 2
• 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	+	0.9927	99.27%
Caco-2	+	0.8345	83.45%
Blood Brain Barrier	+	0.5830	58.30%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8493	84.93%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.8508	85.08%
OATP1B3 inhibitior	+	0.9693	96.93%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8439	84.39%
P-glycoprotein inhibitior	-	0.9579	95.79%
P-glycoprotein substrate	-	0.9123	91.23%
CYP3A4 substrate	+	0.5216	52.16%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.9114	91.14%
CYP3A4 inhibition	-	0.8640	86.40%
CYP2C9 inhibition	-	0.8911	89.11%
CYP2C19 inhibition	-	0.9040	90.40%
CYP2D6 inhibition	-	0.8917	89.17%
CYP1A2 inhibition	-	0.6526	65.26%
CYP2C8 inhibition	-	0.9133	91.33%
CYP inhibitory promiscuity	-	0.9648	96.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5734	57.34%
Eye corrosion	-	0.9847	98.47%
Eye irritation	+	0.7282	72.82%
Skin irritation	+	0.6040	60.40%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7559	75.59%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6104	61.04%
skin sensitisation	+	0.4790	47.90%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8066	80.66%
Acute Oral Toxicity (c)	III	0.6490	64.90%
Estrogen receptor binding	-	0.7354	73.54%
Androgen receptor binding	-	0.4821	48.21%
Thyroid receptor binding	-	0.6028	60.28%
Glucocorticoid receptor binding	-	0.5705	57.05%
Aromatase binding	-	0.7275	72.75%
PPAR gamma	-	0.6333	63.33%
Honey bee toxicity	-	0.9185	91.85%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9931	99.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.58%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.81%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.58%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.37%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.27%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.09%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.30%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.25%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.15%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132487833
• LOTUS: LTS0079712
• wikiData: Q105139071