Ceriponol A

Details

• Internal ID: fad075c4-20ad-4d0c-af90-b23a8b71a53d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1R,5S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-1-ol
• SMILES (Canonical): CC1CCC(C(=C2C1C(C(C2)(C)C)O)CO)CO
• SMILES (Isomeric): C[C@H]1CC[C@@H](C(=C2[C@H]1[C@H](C(C2)(C)C)O)CO)CO
• InChI: InChI=1S/C15H26O3/c1-9-4-5-10(7-16)12(8-17)11-6-15(2,3)14(18)13(9)11/h9-10,13-14,16-18H,4-8H2,1-3H3/t9-,10+,13-,14+/m0/s1
• InChI Key: RUKRBKIJTOJISR-GIFSMMMISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	-	0.5213	52.13%
Blood Brain Barrier	+	0.6885	68.85%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5408	54.08%
OATP2B1 inhibitior	-	0.8460	84.60%
OATP1B1 inhibitior	+	0.9034	90.34%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7134	71.34%
BSEP inhibitior	-	0.9262	92.62%
P-glycoprotein inhibitior	-	0.8870	88.70%
P-glycoprotein substrate	-	0.8043	80.43%
CYP3A4 substrate	+	0.5183	51.83%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.8347	83.47%
CYP2C9 inhibition	-	0.7185	71.85%
CYP2C19 inhibition	-	0.8092	80.92%
CYP2D6 inhibition	-	0.8900	89.00%
CYP1A2 inhibition	-	0.7575	75.75%
CYP2C8 inhibition	-	0.8368	83.68%
CYP inhibitory promiscuity	-	0.7519	75.19%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6286	62.86%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.5732	57.32%
Skin irritation	-	0.6647	66.47%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5316	53.16%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5426	54.26%
skin sensitisation	-	0.6598	65.98%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5963	59.63%
Acute Oral Toxicity (c)	III	0.6269	62.69%
Estrogen receptor binding	-	0.5458	54.58%
Androgen receptor binding	-	0.5691	56.91%
Thyroid receptor binding	+	0.5191	51.91%
Glucocorticoid receptor binding	-	0.5315	53.15%
Aromatase binding	-	0.7400	74.00%
PPAR gamma	-	0.7484	74.84%
Honey bee toxicity	-	0.9344	93.44%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9755	97.55%

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	97.48%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.55%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.21%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.21%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.86%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	85.16%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.56%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.00%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73212331
• LOTUS: LTS0012495
• wikiData: Q77567243