Conocenolide B

Details

• Internal ID: 08c0cf9f-d976-4aaa-b3a0-931a88113fca
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (4R,5E)-5-[(2S)-2-ethenyl-4,4-dimethylcyclopentylidene]-4-(hydroxymethyl)oxan-2-one
• SMILES (Canonical): CC1(CC(C(=C2COC(=O)CC2CO)C1)C=C)C
• SMILES (Isomeric): CC1(C[C@H](/C(=C\2/COC(=O)C[C@H]2CO)/C1)C=C)C
• InChI: InChI=1S/C15H22O3/c1-4-10-6-15(2,3)7-12(10)13-9-18-14(17)5-11(13)8-16/h4,10-11,16H,1,5-9H2,2-3H3/b13-12-/t10-,11+/m1/s1
• InChI Key: QVNRIPFGHBSDBK-WBMWQFGBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9557	95.57%
Caco-2	+	0.7247	72.47%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8641	86.41%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.8981	89.81%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8383	83.83%
P-glycoprotein inhibitior	-	0.9112	91.12%
P-glycoprotein substrate	-	0.8180	81.80%
CYP3A4 substrate	+	0.5307	53.07%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.8767	87.67%
CYP3A4 inhibition	-	0.8895	88.95%
CYP2C9 inhibition	-	0.7920	79.20%
CYP2C19 inhibition	-	0.7063	70.63%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.8724	87.24%
CYP2C8 inhibition	-	0.9008	90.08%
CYP inhibitory promiscuity	-	0.8507	85.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8541	85.41%
Carcinogenicity (trinary)	Non-required	0.6103	61.03%
Eye corrosion	-	0.9604	96.04%
Eye irritation	+	0.5837	58.37%
Skin irritation	-	0.7716	77.16%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4877	48.77%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5612	56.12%
skin sensitisation	-	0.6808	68.08%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.7771	77.71%
Acute Oral Toxicity (c)	III	0.6271	62.71%
Estrogen receptor binding	-	0.8327	83.27%
Androgen receptor binding	-	0.6557	65.57%
Thyroid receptor binding	-	0.6306	63.06%
Glucocorticoid receptor binding	+	0.6337	63.37%
Aromatase binding	-	0.6257	62.57%
PPAR gamma	-	0.6240	62.40%
Honey bee toxicity	-	0.8500	85.00%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9798	97.98%

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	95.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.89%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.75%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.22%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.71%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.76%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.13%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.55%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.07%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.02%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.17%	92.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.13%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23643939
• LOTUS: LTS0225554
• wikiData: Q77420407