NPs Basic Information
|
Name |
Penicitide B
|
| Molecular Formula | C18H34O5 | |
| IUPAC Name* |
(4S,6S)-6-[(10R)-7,10-dihydroxy-5,7-dimethylundecyl]-4-hydroxyoxan-2-one
|
|
| SMILES |
C[C@H](CCC(C)(CC(C)CCCC[C@H]1C[C@@H](CC(=O)O1)O)O)O
|
|
| InChI |
InChI=1S/C18H34O5/c1-13(12-18(3,22)9-8-14(2)19)6-4-5-7-16-10-15(20)11-17(21)23-16/h13-16,19-20,22H,4-12H2,1-3H3/t13?,14-,15+,16+,18?/m1/s1
|
|
| InChIKey |
VOOPCCURDRUEPN-PLQZLIEUSA-N
|
|
| Synonyms |
Penicitide B
|
|
| CAS | NA | |
| PubChem CID | 139585168 | |
| 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: | 330.5 | ALogp: | 2.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.422 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.68 | MDCK Permeability: | 0.00022407 |
| Pgp-inhibitor: | 0.283 | Pgp-substrate: | 0.979 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.335 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.209 | Plasma Protein Binding (PPB): | 50.96% |
| Volume Distribution (VD): | 1.479 | Fu: | 26.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.099 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.277 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.636 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.072 |
| CYP3A4-inhibitor: | 0.163 | CYP3A4-substrate: | 0.181 |
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ADMET: Excretion
| Clearance (CL): | 9.675 | Half-life (T1/2): | 0.614 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.486 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.001 | Maximum Recommended Daily Dose: | 0.96 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.933 |
| Eye Corrosion: | 0.845 | Eye Irritation: | 0.713 |
| Respiratory Toxicity: | 0.09 |
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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 | ||
| ENC004452 |  |
0.694 | D0N3NO |  |
0.295 | ||
| ENC004082 |  |
0.432 | D06WTZ |  |
0.279 | ||
| ENC004083 |  |
0.341 | D0H0ND |  |
0.274 | ||
| ENC005793 |  |
0.330 | D09ANG |  |
0.271 | ||
| ENC005466 |  |
0.319 | D0V0IX |  |
0.269 | ||
| ENC002066 |  |
0.318 | D0I4DQ |  |
0.260 | ||
| ENC002163 |  |
0.309 | D0ZI4H |  |
0.259 | ||
| ENC002574 |  |
0.308 | D01WUA |  |
0.248 | ||
| ENC005187 |  |
0.304 | D0D9NY |  |
0.238 | ||
| ENC003669 |  |
0.297 | D06FEA |  |
0.236 | ||