Ceriponol E

Details

• Internal ID: 92f0ee30-d954-495d-94c5-8eaa32566b07
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (3R,3aS,6R,6aS,7R)-3,7-dihydroxy-6,8,8-trimethyl-1,3,3a,4,6,6a,7,9-octahydroazuleno[4,5-c]furan-5-one
• SMILES (Canonical): CC1C2C(C(CC2=C3COC(C3CC1=O)O)(C)C)O
• SMILES (Isomeric): C[C@@H]1[C@@H]2[C@H](C(CC2=C3CO[C@H]([C@H]3CC1=O)O)(C)C)O
• InChI: InChI=1S/C15H22O4/c1-7-11(16)4-8-10(6-19-14(8)18)9-5-15(2,3)13(17)12(7)9/h7-8,12-14,17-18H,4-6H2,1-3H3/t7-,8-,12-,13+,14+/m0/s1
• InChI Key: RUMWLXKIDSLDQM-KUCHZILPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.5868	58.68%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7784	77.84%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8979	89.79%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9122	91.22%
P-glycoprotein inhibitior	-	0.8157	81.57%
P-glycoprotein substrate	-	0.7677	76.77%
CYP3A4 substrate	+	0.5712	57.12%
CYP2C9 substrate	-	0.6358	63.58%
CYP2D6 substrate	-	0.8238	82.38%
CYP3A4 inhibition	-	0.7920	79.20%
CYP2C9 inhibition	-	0.7804	78.04%
CYP2C19 inhibition	-	0.8386	83.86%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.6143	61.43%
CYP2C8 inhibition	-	0.9361	93.61%
CYP inhibitory promiscuity	-	0.8892	88.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5639	56.39%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.7539	75.39%
Skin irritation	-	0.6135	61.35%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	+	0.5963	59.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.4689	46.89%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7597	75.97%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7281	72.81%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.7470	74.70%
Acute Oral Toxicity (c)	III	0.5373	53.73%
Estrogen receptor binding	-	0.5181	51.81%
Androgen receptor binding	-	0.5475	54.75%
Thyroid receptor binding	-	0.4901	49.01%
Glucocorticoid receptor binding	-	0.6204	62.04%
Aromatase binding	-	0.8522	85.22%
PPAR gamma	-	0.7495	74.95%
Honey bee toxicity	-	0.8463	84.63%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9912	99.12%

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	93.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.62%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.45%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.61%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.28%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.67%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.09%	97.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.13%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73212335
• LOTUS: LTS0113296
• wikiData: Q75067547