Ceriponol G

Details

• Internal ID: af45c97c-4a9b-4049-8d90-38e3862b9407
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (3R,3aS,5R,6R,6aS)-3-methoxy-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9-octahydro-1H-azuleno[4,5-c]furan-5-ol
• SMILES (Canonical): CC1C(CC2C(OCC2=C3C1CC(C3)(C)C)OC)O
• SMILES (Isomeric): C[C@H]1[C@@H](C[C@@H]2[C@@H](OCC2=C3[C@H]1CC(C3)(C)C)OC)O
• InChI: InChI=1S/C16H26O3/c1-9-11-6-16(2,3)7-12(11)13-8-19-15(18-4)10(13)5-14(9)17/h9-11,14-15,17H,5-8H2,1-4H3/t9-,10+,11+,14-,15-/m1/s1
• InChI Key: PBYZDERJNBDVLA-CDYMVBJSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 3
• 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	+	0.9894	98.94%
Caco-2	+	0.7736	77.36%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6024	60.24%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.8738	87.38%
OATP1B3 inhibitior	+	0.9693	96.93%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8587	85.87%
P-glycoprotein inhibitior	-	0.8015	80.15%
P-glycoprotein substrate	-	0.6654	66.54%
CYP3A4 substrate	+	0.6273	62.73%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7707	77.07%
CYP3A4 inhibition	-	0.7244	72.44%
CYP2C9 inhibition	-	0.7333	73.33%
CYP2C19 inhibition	-	0.7715	77.15%
CYP2D6 inhibition	-	0.9243	92.43%
CYP1A2 inhibition	-	0.6215	62.15%
CYP2C8 inhibition	-	0.7985	79.85%
CYP inhibitory promiscuity	-	0.8576	85.76%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8624	86.24%
Carcinogenicity (trinary)	Non-required	0.5613	56.13%
Eye corrosion	-	0.9810	98.10%
Eye irritation	-	0.7076	70.76%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9437	94.37%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5527	55.27%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7277	72.77%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6896	68.96%
Acute Oral Toxicity (c)	III	0.5358	53.58%
Estrogen receptor binding	-	0.5150	51.50%
Androgen receptor binding	+	0.5896	58.96%
Thyroid receptor binding	+	0.6018	60.18%
Glucocorticoid receptor binding	-	0.5843	58.43%
Aromatase binding	-	0.7777	77.77%
PPAR gamma	-	0.6059	60.59%
Honey bee toxicity	-	0.7597	75.97%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9500	95.00%

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	97.16%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.20%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.17%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.00%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.73%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.08%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.76%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	86.47%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.49%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.83%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.73%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.52%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73212337
• LOTUS: LTS0143001
• wikiData: Q104975625