NPs Basic Information
|
Name |
chlamydosporin
|
| Molecular Formula | C14H17NO3 | |
| IUPAC Name* |
3-hydroxybutan-2-yl2-(1H-indol-3-yl)acetate
|
|
| SMILES |
CC(O)C(C)OC(=O)Cc1c[nH]c2ccccc12
|
|
| InChI |
InChI=1S/C14H17NO3/c1-9(16)10(2)18-14(17)7-11-8-15-13-6-4-3-5-12(11)13/h3-6,8-10,15-16H,7H2,1-2H3/t9-,10-/m0/s1
|
|
| InChIKey |
IVHABFVJYFXSOR-UWVGGRQHSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 247.29 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.816 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.473 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.415 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.502 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.93 | Plasma Protein Binding (PPB): | 70.29% |
| Volume Distribution (VD): | 0.904 | Fu: | 19.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.83 | CYP1A2-substrate: | 0.65 |
| CYP2C19-inhibitor: | 0.587 | CYP2C19-substrate: | 0.414 |
| CYP2C9-inhibitor: | 0.186 | CYP2C9-substrate: | 0.928 |
| CYP2D6-inhibitor: | 0.803 | CYP2D6-substrate: | 0.663 |
| CYP3A4-inhibitor: | 0.478 | CYP3A4-substrate: | 0.291 |
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ADMET: Excretion
| Clearance (CL): | 11.868 | Half-life (T1/2): | 0.884 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.292 |
| Drug-inuced Liver Injury (DILI): | 0.933 | AMES Toxicity: | 0.054 |
| Rat Oral Acute Toxicity: | 0.219 | Maximum Recommended Daily Dose: | 0.056 |
| Skin Sensitization: | 0.161 | Carcinogencity: | 0.159 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.056 |
| Respiratory Toxicity: | 0.053 |
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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 | ||
| ENC000043 |  |
0.611 | D05EJG |  |
0.533 | ||
| ENC004706 |  |
0.559 | D0F2PO |  |
0.365 | ||
| ENC000140 |  |
0.533 | D0AN7B |  |
0.342 | ||
| ENC005018 |  |
0.500 | D0K0KH |  |
0.337 | ||
| ENC000694 |  |
0.500 | D04JEE |  |
0.333 | ||
| ENC005609 |  |
0.500 | D00HHS |  |
0.297 | ||
| ENC000042 |  |
0.491 | D0LG8E |  |
0.297 | ||
| ENC000363 |  |
0.491 | D0BV3J |  |
0.296 | ||
| ENC000999 |  |
0.475 | D0W7WC |  |
0.293 | ||
| ENC001345 |  |
0.475 | D00YLW |  |
0.290 | ||