NPs Basic Information
|
Name |
Seiricuprolide
|
| Molecular Formula | C14H20O5 | |
| IUPAC Name* |
(3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one
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|
| SMILES |
CC1CCC/C=C\C(C2C(O2)C(/C=C\C(=O)O1)O)O
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|
| InChI |
InChI=1S/C14H20O5/c1-9-5-3-2-4-6-10(15)13-14(19-13)11(16)7-8-12(17)18-9/h4,6-11,13-16H,2-3,5H2,1H3/b6-4-,8-7-
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|
| InChIKey |
IZTMFEJNMBMWKQ-MOIRPGTBSA-N
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|
| Synonyms |
Seiricuprolide; 118169-30-5; 5,8-Dihydroxy-14-methyl-6,7-epoxy-1-oxa-3,9-cyclotetradecadiene-2-one; 6,15-Dioxabicyclo(12.1.0)pentadeca-3,11-dien-5-one, 2,13-dihydroxy-7-methyl-
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|
| CAS | 118169-30-5 | |
| PubChem CID | 6443374 | |
| 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: | 268.3 | ALogp: | 0.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.391 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.73 | MDCK Permeability: | 0.00017276 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.097 |
| Human Intestinal Absorption (HIA): | 0.125 | 20% Bioavailability (F20%): | 0.912 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.89 | Plasma Protein Binding (PPB): | 47.13% |
| Volume Distribution (VD): | 0.801 | Fu: | 51.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.098 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.181 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.876 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.594 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.172 |
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ADMET: Excretion
| Clearance (CL): | 6.358 | Half-life (T1/2): | 0.921 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.173 |
| Drug-inuced Liver Injury (DILI): | 0.337 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.847 | Maximum Recommended Daily Dose: | 0.369 |
| Skin Sensitization: | 0.078 | Carcinogencity: | 0.809 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.042 |
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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 | ||
| ENC003403 |  |
1.000 | D0WE3O |  |
0.228 | ||
| ENC004599 |  |
0.627 | D02FEM |  |
0.228 | ||
| ENC003460 |  |
0.627 | D05ZJG |  |
0.216 | ||
| ENC002215 |  |
0.627 | D0B7YT |  |
0.208 | ||
| ENC004602 |  |
0.627 | D03DIG |  |
0.208 | ||
| ENC005098 |  |
0.627 | D02KIE |  |
0.208 | ||
| ENC003784 |  |
0.627 | D0M6VK |  |
0.204 | ||
| ENC004603 |  |
0.609 | D04LHJ |  |
0.202 | ||
| ENC001432 |  |
0.585 | D02PCR |  |
0.202 | ||
| ENC005407 |  |
0.585 | D0CZ1Q |  |
0.200 | ||