NPs Basic Information
|
Name |
21-O-deacetyl-L-696,474
|
| Molecular Formula | C28H37NO3 | |
| IUPAC Name* |
16-benzyl-2,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
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|
| SMILES |
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(O)C=CC(C)CC(C)CC=CC3C1O
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|
| InChI |
InChI=1S/C28H37NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-14,17-19,22-26,30-31H,4,9,15-16H2,1-3H3,(H,29,32)/b12-8+,14-13+/t17-,18+,19+,22-,23-,24+,25-,26+,28+/m0/s1
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|
| InChIKey |
CZWPJPMFISENGB-MCQWGARUSA-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: | 435.61 | ALogp: | 4.1 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 32 | QED Weighted: | 0.592 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.92 | MDCK Permeability: | 0.00013844 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.131 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.965 | Plasma Protein Binding (PPB): | 95.55% |
| Volume Distribution (VD): | 1.436 | Fu: | 4.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.254 |
| CYP2C19-inhibitor: | 0.258 | CYP2C19-substrate: | 0.287 |
| CYP2C9-inhibitor: | 0.316 | CYP2C9-substrate: | 0.663 |
| CYP2D6-inhibitor: | 0.044 | CYP2D6-substrate: | 0.579 |
| CYP3A4-inhibitor: | 0.886 | CYP3A4-substrate: | 0.37 |
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ADMET: Excretion
| Clearance (CL): | 9.921 | Half-life (T1/2): | 0.016 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.008 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.767 | Maximum Recommended Daily Dose: | 0.623 |
| Skin Sensitization: | 0.019 | Carcinogencity: | 0.063 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.954 |
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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 | ||
| ENC004120 |  |
0.847 | D0I0DL |  |
0.254 | ||
| ENC004118 |  |
0.818 | D06CWH |  |
0.245 | ||
| ENC003718 |  |
0.818 | D0SP3D |  |
0.240 | ||
| ENC004369 |  |
0.800 | D09NNH |  |
0.240 | ||
| ENC004119 |  |
0.800 | D0V3ZA |  |
0.240 | ||
| ENC004370 |  |
0.782 | D0D7KC |  |
0.239 | ||
| ENC004243 |  |
0.782 | D0H6TP |  |
0.231 | ||
| ENC003955 |  |
0.762 | D0IN7I |  |
0.231 | ||
| ENC004544 |  |
0.760 | D0UA0I |  |
0.231 | ||
| ENC004918 |  |
0.760 | D05VQI |  |
0.231 | ||