NPs Basic Information
|
Name |
Pulchranin A
|
| Molecular Formula | C14H29N3O | |
| IUPAC Name* |
1-(6-hydroxytridec-3-enyl)guanidine
|
|
| SMILES |
CCCCCCCC(O)CC=CCCNC(=N)N
|
|
| InChI |
InChI=1S/C14H29N3O/c1-2-3-4-5-7-10-13(18)11-8-6-9-12-17-14(15)16/h6,8,13,18H,2-5,7,9-12H2,1H3,(H4,15,16,17)/b8-6+
|
|
| InChIKey |
OCUYXGUKXVZTSO-SOFGYWHQSA-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: | 255.41 | ALogp: | 2.5 |
| HBD: | 4 | HBA: | 2 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.198 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.911 | MDCK Permeability: | 0.00016812 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.995 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.06 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.2 | Plasma Protein Binding (PPB): | 73.24% |
| Volume Distribution (VD): | 0.932 | Fu: | 45.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.108 | CYP1A2-substrate: | 0.347 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.019 |
| CYP2D6-inhibitor: | 0.896 | CYP2D6-substrate: | 0.72 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.07 |
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ADMET: Excretion
| Clearance (CL): | 10.009 | Half-life (T1/2): | 0.156 |
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ADMET: Toxicity
| hERG Blockers: | 0.329 | Human Hepatotoxicity (H-HT): | 0.054 |
| Drug-inuced Liver Injury (DILI): | 0.007 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.084 | Maximum Recommended Daily Dose: | 0.537 |
| Skin Sensitization: | 0.874 | Carcinogencity: | 0.061 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.892 |
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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 | ||
| ENC002562 |  |
0.442 | D0O1PH |  |
0.333 | ||
| ENC001655 |  |
0.426 | D0O1TC |  |
0.329 | ||
| ENC001677 |  |
0.426 | D0UE9X |  |
0.321 | ||
| ENC001612 |  |
0.424 | D06FEA |  |
0.308 | ||
| ENC001695 |  |
0.406 | D0I4DQ |  |
0.308 | ||
| ENC002845 |  |
0.403 | D07ILQ |  |
0.294 | ||
| ENC000420 |  |
0.400 | D09SRR |  |
0.289 | ||
| ENC001554 |  |
0.397 | D0OR6A |  |
0.284 | ||
| ENC004479 |  |
0.397 | D0H2YX |  |
0.279 | ||
| ENC001588 |  |
0.391 | D04RGA |  |
0.275 | ||