Colletotricone B

Details

• Internal ID: 6c87daec-5a29-4e76-87ae-c5b4f7f58d65
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4S,5R,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one
• InChI: InChI=1S/C14H20O4/c1-3-4-5-6-10-7-8-11(16)14(18)12(10)13(17)9(2)15/h5-10,12,14-15,18H,3-4H2,1-2H3/b6-5+/t9?,10-,12-,14-/m0/s1
• InChI Key: IEIDOBRKKCUFLS-QYNOYBPCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.02
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• (4S,5R,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one
• (4S,5R,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-((E)-pent-1-enyl)cyclohex-2-en-1-one
• RefChem:127499
• CHEBI:220882

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9522	95.22%
Caco-2	-	0.5797	57.97%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8267	82.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8444	84.44%
OATP1B3 inhibitior	+	0.9653	96.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9156	91.56%
P-glycoprotein inhibitior	-	0.9529	95.29%
P-glycoprotein substrate	-	0.7001	70.01%
CYP3A4 substrate	-	0.5410	54.10%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8721	87.21%
CYP3A4 inhibition	-	0.8171	81.71%
CYP2C9 inhibition	-	0.8014	80.14%
CYP2C19 inhibition	-	0.8798	87.98%
CYP2D6 inhibition	-	0.7411	74.11%
CYP1A2 inhibition	-	0.8632	86.32%
CYP2C8 inhibition	-	0.9486	94.86%
CYP inhibitory promiscuity	-	0.9153	91.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7476	74.76%
Carcinogenicity (trinary)	Non-required	0.6698	66.98%
Eye corrosion	-	0.8562	85.62%
Eye irritation	-	0.9757	97.57%
Skin irritation	-	0.5465	54.65%
Skin corrosion	-	0.7867	78.67%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7424	74.24%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6843	68.43%
skin sensitisation	+	0.5159	51.59%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.7470	74.70%
Acute Oral Toxicity (c)	III	0.7828	78.28%
Estrogen receptor binding	+	0.5519	55.19%
Androgen receptor binding	-	0.7711	77.11%
Thyroid receptor binding	-	0.5435	54.35%
Glucocorticoid receptor binding	+	0.7316	73.16%
Aromatase binding	-	0.7305	73.05%
PPAR gamma	-	0.8181	81.81%
Honey bee toxicity	-	0.9460	94.60%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9163	91.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.82%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	95.74%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.16%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.83%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.41%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.94%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.94%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.77%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.12%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591708
• LOTUS: LTS0006441
• wikiData: Q105111781