NPs Basic Information
|
Name |
Asperamide A
|
| Molecular Formula | C37H69NO4 | |
| IUPAC Name* |
(E,2R)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl]-2-hydroxyhexadec-3-enamide
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| SMILES |
CCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@@H](CO)[C@@H](/C=C/CC/C=C(\C)/CCCCCCCCCCC)O)O
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|
| InChI |
InChI=1S/C37H69NO4/c1-4-6-8-10-12-14-15-16-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-17-13-11-9-7-5-2/h26-27,29-31,34-36,39-41H,4-25,28,32H2,1-3H3,(H,38,42)/b30-27+,31-26+,33-29+/t34-,35+,36+/m0/s1
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| InChIKey |
VRIIXNNVXVVXAW-SQQMQPSLSA-N
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| Synonyms |
Asperamide A
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|
| CAS | NA | |
| PubChem CID | 139583912 | |
| ChEMBL ID | NA |
*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: | 591.9 | ALogp: | 12.6 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 30 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 89.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 42 | QED Weighted: | 0.043 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.184 | MDCK Permeability: | 0.00000851 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.22 |
| Human Intestinal Absorption (HIA): | 0.232 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 96.33% |
| Volume Distribution (VD): | 0.98 | Fu: | 0.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.048 | CYP1A2-substrate: | 0.146 |
| CYP2C19-inhibitor: | 0.197 | CYP2C19-substrate: | 0.042 |
| CYP2C9-inhibitor: | 0.094 | CYP2C9-substrate: | 0.993 |
| CYP2D6-inhibitor: | 0.219 | CYP2D6-substrate: | 0.031 |
| CYP3A4-inhibitor: | 0.288 | CYP3A4-substrate: | 0.013 |
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ADMET: Excretion
| Clearance (CL): | 3.119 | Half-life (T1/2): | 0.088 |
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ADMET: Toxicity
| hERG Blockers: | 0.176 | Human Hepatotoxicity (H-HT): | 0.316 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.288 |
| Skin Sensitization: | 0.97 | Carcinogencity: | 0.008 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.14 |
| Respiratory Toxicity: | 0.669 |
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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 | ||
| ENC005011 |  |
1.000 | D00AOJ |  |
0.453 | ||
| ENC002194 |  |
0.763 | D0O1PH |  |
0.402 | ||
| ENC002909 |  |
0.763 | D07ILQ |  |
0.398 | ||
| ENC005817 |  |
0.763 | D00STJ |  |
0.395 | ||
| ENC003750 |  |
0.644 | D0Z1QC |  |
0.370 | ||
| ENC001943 |  |
0.565 | D00FGR |  |
0.338 | ||
| ENC001674 |  |
0.560 | D0T9TJ |  |
0.331 | ||
| ENC000765 |  |
0.516 | D01NTX |  |
0.301 | ||
| ENC001708 |  |
0.512 | D00MLW |  |
0.301 | ||
| ENC003072 |  |
0.496 | D0O1TC |  |
0.300 | ||