Ochracene H

Details

• Internal ID: 829fb797-55bb-432a-9479-b37aa8ad32f4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1R,7S,9aR)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid
• SMILES (Canonical): CC1CCC2(C(CCC=C2C=C1C(=O)O)O)C
• SMILES (Isomeric): C[C@H]1CC[C@]2([C@@H](CCC=C2C=C1C(=O)O)O)C
• InChI: InChI=1S/C14H20O3/c1-9-6-7-14(2)10(4-3-5-12(14)15)8-11(9)13(16)17/h4,8-9,12,15H,3,5-7H2,1-2H3,(H,16,17)/t9-,12+,14+/m0/s1
• InChI Key: MZLPVRHRFDXNNU-MRCXROJRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₃
• Molecular Weight: 236.31 g/mol
• Exact Mass: 236.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL4210046

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.7887	78.87%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8265	82.65%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9262	92.62%
OATP1B3 inhibitior	+	0.9775	97.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5069	50.69%
BSEP inhibitior	-	0.8894	88.94%
P-glycoprotein inhibitior	-	0.9538	95.38%
P-glycoprotein substrate	-	0.8729	87.29%
CYP3A4 substrate	+	0.5206	52.06%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.8925	89.25%
CYP3A4 inhibition	-	0.8922	89.22%
CYP2C9 inhibition	-	0.8736	87.36%
CYP2C19 inhibition	-	0.8772	87.72%
CYP2D6 inhibition	-	0.9209	92.09%
CYP1A2 inhibition	-	0.7752	77.52%
CYP2C8 inhibition	-	0.7988	79.88%
CYP inhibitory promiscuity	-	0.9525	95.25%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5395	53.95%
Eye corrosion	-	0.9910	99.10%
Eye irritation	+	0.5352	53.52%
Skin irritation	+	0.6028	60.28%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7138	71.38%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5588	55.88%
skin sensitisation	+	0.4904	49.04%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8015	80.15%
Acute Oral Toxicity (c)	III	0.6217	62.17%
Estrogen receptor binding	-	0.7865	78.65%
Androgen receptor binding	-	0.6206	62.06%
Thyroid receptor binding	+	0.5730	57.30%
Glucocorticoid receptor binding	-	0.5444	54.44%
Aromatase binding	-	0.7784	77.84%
PPAR gamma	-	0.6947	69.47%
Honey bee toxicity	-	0.9318	93.18%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9892	98.92%

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	96.42%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.89%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.09%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.81%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.56%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.77%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.55%	93.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.73%	86.00%
CHEMBL5028	O14672	ADAM10	81.08%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.66%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.50%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.37%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.02%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 95790322
• LOTUS: LTS0140471
• wikiData: Q105175821