Colletotrichone A

Details

• Internal ID: a3740321-3060-4c46-a8f8-fb7e3d1bbab8
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (4S,11R,14S,15S)-2-[(2S)-butan-2-yl]-14,15-dihydroxy-6,11-dimethyl-3,5,12-trioxatetracyclo[6.5.2.04,15.011,14]pentadeca-1,6,8-triene-10,13-dione
• InChI: InChI=1S/C18H20O7/c1-5-8(2)13-12-14(20)25-16(4)11(19)7-10-6-9(3)23-15(24-13)17(10,21)18(12,16)22/h6-8,15,21-22H,5H2,1-4H3/t8-,15-,16-,17+,18+/m0/s1
• InChI Key: HUOWXIKEDQUVJC-WWTLFKCGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₇
• Molecular Weight: 348.30 g/mol
• Exact Mass: 348.12090297 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.86
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL4534803

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9668	96.68%
Caco-2	+	0.6338	63.38%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6665	66.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8500	85.00%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7345	73.45%
P-glycoprotein inhibitior	-	0.7104	71.04%
P-glycoprotein substrate	-	0.6723	67.23%
CYP3A4 substrate	+	0.5686	56.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8999	89.99%
CYP3A4 inhibition	-	0.6568	65.68%
CYP2C9 inhibition	-	0.7156	71.56%
CYP2C19 inhibition	-	0.8166	81.66%
CYP2D6 inhibition	-	0.9391	93.91%
CYP1A2 inhibition	-	0.8360	83.60%
CYP2C8 inhibition	-	0.7501	75.01%
CYP inhibitory promiscuity	-	0.7434	74.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.5608	56.08%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.8038	80.38%
Skin irritation	-	0.5183	51.83%
Skin corrosion	-	0.9037	90.37%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5548	55.48%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.6885	68.85%
skin sensitisation	-	0.7481	74.81%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5348	53.48%
Estrogen receptor binding	+	0.7286	72.86%
Androgen receptor binding	+	0.7210	72.10%
Thyroid receptor binding	+	0.5259	52.59%
Glucocorticoid receptor binding	+	0.5819	58.19%
Aromatase binding	-	0.5375	53.75%
PPAR gamma	+	0.7474	74.74%
Honey bee toxicity	-	0.8676	86.76%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9716	97.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.00%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.53%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.94%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.69%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	90.67%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.15%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.60%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.55%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.61%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.02%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.85%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589597
• LOTUS: LTS0056260
• wikiData: Q105033952