NPs Basic Information
|
Name |
colletotric A
|
| Molecular Formula | C28H28O10 | |
| IUPAC Name* |
4-[3-(2,4-dihydroxy-6-methylbenzoyl)oxy-5-methoxy-2,4,6-trimethylbenzoyl]oxy-6-hydroxy-2,3-dimethylbenzoicacid
|
|
| SMILES |
COc1c(C)c(OC(=O)c2c(C)cc(O)cc2O)c(C)c(C(=O)Oc2cc(O)c(C(=O)O)c(C)c2C)c1C
|
|
| InChI |
InChI=1S/C28H28O10/c1-11-8-17(29)9-18(30)21(11)27(34)38-25-15(5)22(14(4)24(36-7)16(25)6)28(35)37-20-10-19(31)23(26(32)33)13(3)12(20)2/h8-10,29-31H,1-7H3,(H,32,33)
|
|
| InChIKey |
XCQZDTOTILKBSN-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 524.52 | ALogp: | 4.8 |
| HBD: | 4 | HBA: | 9 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 159.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 38 | QED Weighted: | 0.249 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.794 | MDCK Permeability: | 0.00001060 |
| Pgp-inhibitor: | 0.038 | Pgp-substrate: | 0.935 |
| Human Intestinal Absorption (HIA): | 0.43 | 20% Bioavailability (F20%): | 0.259 |
| 30% Bioavailability (F30%): | 0.022 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 99.74% |
| Volume Distribution (VD): | 0.31 | Fu: | 1.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.236 | CYP1A2-substrate: | 0.832 |
| CYP2C19-inhibitor: | 0.081 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.701 | CYP2C9-substrate: | 0.119 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.124 |
| CYP3A4-inhibitor: | 0.117 | CYP3A4-substrate: | 0.077 |
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ADMET: Excretion
| Clearance (CL): | 3.623 | Half-life (T1/2): | 0.8 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.034 |
| Drug-inuced Liver Injury (DILI): | 0.927 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.457 | Maximum Recommended Daily Dose: | 0.853 |
| Skin Sensitization: | 0.739 | Carcinogencity: | 0.018 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.934 |
| Respiratory Toxicity: | 0.346 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC004140 |  |
0.880 | D0WY9N |  |
0.279 | ||
| ENC002078 |  |
0.697 | D04WJO |  |
0.255 | ||
| ENC003680 |  |
0.670 | D0I3XG |  |
0.255 | ||
| ENC003695 |  |
0.667 | D03RTK |  |
0.255 | ||
| ENC002085 |  |
0.619 | D06GCK |  |
0.243 | ||
| ENC003651 |  |
0.613 | D07MGA |  |
0.238 | ||
| ENC004141 |  |
0.587 | D0N1FS |  |
0.236 | ||
| ENC000992 |  |
0.570 | D05QDC |  |
0.233 | ||
| ENC003758 |  |
0.554 | D0Q0PR |  |
0.230 | ||
| ENC003732 |  |
0.477 | D0FR9L |  |
0.228 | ||