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Colletotrichin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 56b00663-46be-448d-b748-edc934bb47f9
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name methyl 5-[[(1S,4aS,5R,6S,8aS)-6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate
SMILES (Canonical) CC1=C(C(=O)C(=C(O1)OC)CC2C(=C)CCC3C2(CCC(C3(C)CCC(C)(C)O)O)C)C(=O)OC
SMILES (Isomeric) CC1=C(C(=O)C(=C(O1)OC)C[C@H]2C(=C)CC[C@H]3[C@]2(CC[C@@H]([C@]3(C)CCC(C)(C)O)O)C)C(=O)OC
InChI InChI=1S/C28H42O7/c1-16-9-10-20-27(5,12-11-21(29)28(20,6)14-13-26(3,4)32)19(16)15-18-23(30)22(24(31)33-7)17(2)35-25(18)34-8/h19-21,29,32H,1,9-15H2,2-8H3/t19-,20-,21-,27-,28+/m0/s1
InChI Key IUNGBSYMDFEAMS-KPRONASWSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O7
Molecular Weight 490.60 g/mol
Exact Mass 490.29305367 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.59
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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61235-00-5
methyl 5-[[(1S,4aS,5R,6S,8aS)-6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate
COLLECTOTRICHIN A
CHEMBL456258
DTXSID10976742
CHEBI:192274
4H-Pyran-3-carboxylic acid, 5-((decahydro-6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)methyl)-6-methoxy-2-methyl-4-oxo-, methyl ester, (1alpha,4aalpha,5alpha,6alpha,8abeta)-
5-[[(4abeta)-Decahydro-6beta-hydroxy-5beta-(3-hydroxy-3-methylbutyl)-5,8aalpha-dimethyl-2-methylenenaphthalen-1beta-yl]methyl]-6-methoxy-2-methyl-4-oxo-4H-pyran-3-carboxylic acid methyl ester
Methyl 5-{[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]methyl}-6-methoxy-2-methyl-4-oxo-4H-pyran-3-carboxylate

2D Structure

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2D Structure of Colletotrichin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9799 97.99%
Caco-2 - 0.6215 62.15%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7857 78.57%
OATP2B1 inhibitior - 0.7182 71.82%
OATP1B1 inhibitior + 0.8554 85.54%
OATP1B3 inhibitior - 0.2721 27.21%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8929 89.29%
P-glycoprotein inhibitior + 0.5898 58.98%
P-glycoprotein substrate + 0.5168 51.68%
CYP3A4 substrate + 0.7292 72.92%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8498 84.98%
CYP3A4 inhibition + 0.5776 57.76%
CYP2C9 inhibition - 0.6256 62.56%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.9061 90.61%
CYP1A2 inhibition + 0.7186 71.86%
CYP2C8 inhibition + 0.6529 65.29%
CYP inhibitory promiscuity - 0.8281 82.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7375 73.75%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.8686 86.86%
Skin irritation - 0.7060 70.60%
Skin corrosion - 0.9431 94.31%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7346 73.46%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6674 66.74%
skin sensitisation - 0.8021 80.21%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6146 61.46%
Acute Oral Toxicity (c) I 0.3917 39.17%
Estrogen receptor binding + 0.6697 66.97%
Androgen receptor binding + 0.6480 64.80%
Thyroid receptor binding + 0.6329 63.29%
Glucocorticoid receptor binding + 0.7967 79.67%
Aromatase binding + 0.7762 77.62%
PPAR gamma + 0.5912 59.12%
Honey bee toxicity - 0.7894 78.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 96.11% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.04% 95.17%
CHEMBL204 P00734 Thrombin 92.09% 96.01%
CHEMBL1871 P10275 Androgen Receptor 91.18% 96.43%
CHEMBL4040 P28482 MAP kinase ERK2 90.87% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.72% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.71% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.45% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.96% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.79% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.08% 94.33%
CHEMBL5028 O14672 ADAM10 85.41% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.41% 86.33%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 84.61% 91.65%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.55% 85.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.60% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.40% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.29% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.29% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.27% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.49% 96.90%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.26% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.91% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.36% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Annona squamosa

Cross-Links

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PubChem 93332
NPASS NPC291154
LOTUS LTS0196500
wikiData Q77423777