NPs Basic Information
|
Name |
Penicitide A
|
| Molecular Formula | C18H34O4 | |
| IUPAC Name* |
(4R,6R)-4-hydroxy-6-[(5R,7S,10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one
|
|
| SMILES |
C[C@H](CCCC[C@@H]1C[C@H](CC(=O)O1)O)C[C@@H](C)CC[C@@H](C)O
|
|
| InChI |
InChI=1S/C18H34O4/c1-13(10-14(2)8-9-15(3)19)6-4-5-7-17-11-16(20)12-18(21)22-17/h13-17,19-20H,4-12H2,1-3H3/t13-,14+,15-,16-,17-/m1/s1
|
|
| InChIKey |
ATWGXAMVMZHCKK-ZHCJQAHYSA-N
|
|
| Synonyms |
Penicitide A; HY-N10207; CS-0372710
|
|
| CAS | NA | |
| PubChem CID | 162396980 | |
| 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: | 314.5 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.469 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.714 | MDCK Permeability: | 0.00013562 |
| Pgp-inhibitor: | 0.049 | Pgp-substrate: | 0.998 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.185 | Plasma Protein Binding (PPB): | 84.37% |
| Volume Distribution (VD): | 1.812 | Fu: | 9.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.097 | CYP1A2-substrate: | 0.136 |
| CYP2C19-inhibitor: | 0.19 | CYP2C19-substrate: | 0.202 |
| CYP2C9-inhibitor: | 0.478 | CYP2C9-substrate: | 0.945 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.069 |
| CYP3A4-inhibitor: | 0.355 | CYP3A4-substrate: | 0.18 |
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ADMET: Excretion
| Clearance (CL): | 7.605 | Half-life (T1/2): | 0.568 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.831 |
| Drug-inuced Liver Injury (DILI): | 0.393 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.979 |
| Skin Sensitization: | 0.964 | Carcinogencity: | 0.54 |
| Eye Corrosion: | 0.202 | Eye Irritation: | 0.886 |
| Respiratory Toxicity: | 0.731 |
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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 | ||
| ENC003648 |  |
0.694 | D0N3NO |  |
0.314 | ||
| ENC004082 |  |
0.444 | D0ZI4H |  |
0.287 | ||
| ENC001241 |  |
0.361 | D06WTZ |  |
0.284 | ||
| ENC001132 |  |
0.357 | D0V0IX |  |
0.262 | ||
| ENC000806 |  |
0.351 | D0H0ND |  |
0.257 | ||
| ENC004083 |  |
0.349 | D0I4DQ |  |
0.252 | ||
| ENC001131 |  |
0.338 | D01WUA |  |
0.241 | ||
| ENC000769 |  |
0.338 | D06FEA |  |
0.229 | ||
| ENC005793 |  |
0.337 | D0C6NM |  |
0.225 | ||
| ENC001174 |  |
0.333 | D0T9TJ |  |
0.225 | ||