NPs Basic Information
|
Name |
(9aR)-8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
|
| Molecular Formula | C16H13NO7 | |
| IUPAC Name* |
(9aR)-8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
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|
| SMILES |
CC(=O)C1=C(C=C2[C@](C1=O)(C3=C(C=C(C(=C3O2)C(=O)N)O)O)C)O
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|
| InChI |
InChI=1S/C16H13NO7/c1-5(18)10-7(20)4-9-16(2,14(10)22)12-8(21)3-6(19)11(15(17)23)13(12)24-9/h3-4,19-21H,1-2H3,(H2,17,23)/t16-/m0/s1
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|
| InChIKey |
GEWLYFZWVLXQME-INIZCTEOSA-N
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|
| Synonyms |
Cercosporamide; CHEMBL3416305; 131436-22-1; BDBM50130694; ZINC13385069; ZINC100098015
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|
| CAS | 131436-22-1 | |
| PubChem CID | 14623308 | |
| ChEMBL ID | CHEMBL3416305 |
*Note: the IUPAC Name was collected from PubChem.
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: | 331.28 | ALogp: | 0.9 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 147.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.594 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.144 | MDCK Permeability: | 0.00001700 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.999 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.023 | Plasma Protein Binding (PPB): | 89.63% |
| Volume Distribution (VD): | 0.424 | Fu: | 8.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.347 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.101 |
| CYP2C9-inhibitor: | 0.076 | CYP2C9-substrate: | 0.756 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.106 |
| CYP3A4-inhibitor: | 0.152 | CYP3A4-substrate: | 0.674 |
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ADMET: Excretion
| Clearance (CL): | 4.498 | Half-life (T1/2): | 0.6 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.081 |
| Drug-inuced Liver Injury (DILI): | 0.889 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.718 | Maximum Recommended Daily Dose: | 0.182 |
| Skin Sensitization: | 0.294 | Carcinogencity: | 0.618 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.301 |
| Respiratory Toxicity: | 0.446 |
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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 | ||
| ENC002307 |  |
0.357 | D0R6RC |  |
0.296 | ||
| ENC004733 |  |
0.337 | D08NQZ |  |
0.289 | ||
| ENC001360 |  |
0.315 | D0J2NK |  |
0.284 | ||
| ENC003304 |  |
0.309 | D0S0LZ |  |
0.278 | ||
| ENC003837 |  |
0.309 | D0H1AR |  |
0.278 | ||
| ENC005344 |  |
0.309 | D0R9WP |  |
0.278 | ||
| ENC002370 |  |
0.308 | D07JHH |  |
0.274 | ||
| ENC004843 |  |
0.307 | D08LTU |  |
0.271 | ||
| ENC002472 |  |
0.305 | D02GAC |  |
0.250 | ||
| ENC004131 |  |
0.305 | D0WY9N |  |
0.248 | ||