Ochracene I

Details

• Internal ID: d7f52d4f-8208-4d80-8370-b200cf67c1c3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1R,7S,9aR)-6-(hydroxymethyl)-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-1-ol
• SMILES (Canonical): CC1CCC2(C(CCC=C2C=C1CO)O)C
• SMILES (Isomeric): C[C@H]1CC[C@]2([C@@H](CCC=C2C=C1CO)O)C
• InChI: InChI=1S/C14H22O2/c1-10-6-7-14(2)12(8-11(10)9-15)4-3-5-13(14)16/h4,8,10,13,15-16H,3,5-7,9H2,1-2H3/t10-,13+,14+/m0/s1
• InChI Key: RTZDELUQIBPNTR-ZLKJLUDKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL4212135

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.8626	86.26%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5082	50.82%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9157	91.57%
OATP1B3 inhibitior	+	0.9739	97.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6135	61.35%
BSEP inhibitior	-	0.8002	80.02%
P-glycoprotein inhibitior	-	0.9228	92.28%
P-glycoprotein substrate	-	0.7964	79.64%
CYP3A4 substrate	+	0.5424	54.24%
CYP2C9 substrate	-	0.8350	83.50%
CYP2D6 substrate	-	0.7620	76.20%
CYP3A4 inhibition	-	0.7621	76.21%
CYP2C9 inhibition	-	0.8363	83.63%
CYP2C19 inhibition	-	0.8134	81.34%
CYP2D6 inhibition	-	0.8898	88.98%
CYP1A2 inhibition	-	0.7282	72.82%
CYP2C8 inhibition	-	0.7281	72.81%
CYP inhibitory promiscuity	-	0.8136	81.36%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6219	62.19%
Eye corrosion	-	0.9829	98.29%
Eye irritation	+	0.5844	58.44%
Skin irritation	-	0.6667	66.67%
Skin corrosion	-	0.9644	96.44%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5722	57.22%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6423	64.23%
skin sensitisation	-	0.6132	61.32%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7424	74.24%
Acute Oral Toxicity (c)	III	0.7565	75.65%
Estrogen receptor binding	-	0.8406	84.06%
Androgen receptor binding	-	0.5112	51.12%
Thyroid receptor binding	+	0.5452	54.52%
Glucocorticoid receptor binding	-	0.5585	55.85%
Aromatase binding	-	0.7778	77.78%
PPAR gamma	-	0.8084	80.84%
Honey bee toxicity	-	0.9291	92.91%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9268	92.68%

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	96.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.42%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.36%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.36%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.36%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.51%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.98%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.87%	95.89%

Plants that contains it

• Anisocycla jollyana
• Pseudoxandra cuspidata

Cross-Links

• PubChem: 132487834
• LOTUS: LTS0051062
• wikiData: Q105122869