Conocenol B

Details

• Internal ID: cf325933-8cdd-4f14-8919-5d7b065ba7f4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol
• InChI: InChI=1S/C15H26O3/c1-9-11-5-15(2,3)6-12(11)13(8-17)10(7-16)4-14(9)18/h9-11,14,16-18H,4-8H2,1-3H3/t9-,10-,11+,14+/m1/s1
• InChI Key: GPDUBFUNTPFFDM-PUHVVEEASA-N
• Popularity: 3 references 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	+	0.9921	99.21%
Caco-2	+	0.4925	49.25%
Blood Brain Barrier	+	0.5885	58.85%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5330	53.30%
OATP2B1 inhibitior	-	0.8480	84.80%
OATP1B1 inhibitior	+	0.8796	87.96%
OATP1B3 inhibitior	+	0.9683	96.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8593	85.93%
BSEP inhibitior	-	0.9439	94.39%
P-glycoprotein inhibitior	-	0.9073	90.73%
P-glycoprotein substrate	-	0.6812	68.12%
CYP3A4 substrate	+	0.5452	54.52%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.8341	83.41%
CYP2C9 inhibition	-	0.8425	84.25%
CYP2C19 inhibition	-	0.8507	85.07%
CYP2D6 inhibition	-	0.9240	92.40%
CYP1A2 inhibition	-	0.8694	86.94%
CYP2C8 inhibition	-	0.8933	89.33%
CYP inhibitory promiscuity	-	0.8522	85.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6287	62.87%
Eye corrosion	-	0.9834	98.34%
Eye irritation	+	0.5659	56.59%
Skin irritation	-	0.6881	68.81%
Skin corrosion	-	0.9446	94.46%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4886	48.86%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5614	56.14%
skin sensitisation	-	0.7075	70.75%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5537	55.37%
Acute Oral Toxicity (c)	III	0.6468	64.68%
Estrogen receptor binding	-	0.4848	48.48%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6192	61.92%
Aromatase binding	-	0.7066	70.66%
PPAR gamma	-	0.7631	76.31%
Honey bee toxicity	-	0.8962	89.62%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9488	94.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	98.06%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.24%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.88%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.37%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	94.12%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	92.82%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.84%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.44%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.10%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.78%	85.14%
CHEMBL259	P32245	Melanocortin receptor 4	84.31%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23643843
• LOTUS: LTS0199364
• wikiData: Q104401494