NPs Basic Information
|
Name |
Penispirozine B
|
| Molecular Formula | C22H26N2O8S2 | |
| IUPAC Name* |
NA
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|
| SMILES |
CN1C(=O)[C@]2(C[C@@]3([C@@H](S2)C=C[C@H]([C@@H]3O)O)O)NC(=O)[C@@]14[C@@H](C5=C(O4)C(=C(C=C5)OC)OC)SC
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|
| InChI |
InChI=1S/C22H26N2O8S2/c1-24-19(28)21(9-20(29)13(34-21)8-6-11(25)16(20)26)23-18(27)22(24)17(33-4)10-5-7-12(30-2)15(31-3)14(10)32-22/h5-8,11,13,16-17,25-26,29H,9H2,1-4H3,(H,23,27)/t11-,13+,16+,17-,20+,21-,22+/m1/s1
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| InChIKey |
WYZUOAVZOKJFKT-QBVCGWBQSA-N
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| Synonyms |
Penispirozine B
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|
| CAS | NA | |
| PubChem CID | 156580831 | |
| 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: | 510.6 | ALogp: | -0.4 |
| HBD: | 4 | HBA: | 10 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 188.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 34 | QED Weighted: | 0.423 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.516 | MDCK Permeability: | 0.00000800 |
| Pgp-inhibitor: | 0.847 | Pgp-substrate: | 0.986 |
| Human Intestinal Absorption (HIA): | 0.873 | 20% Bioavailability (F20%): | 0.352 |
| 30% Bioavailability (F30%): | 0.886 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.701 | Plasma Protein Binding (PPB): | 90.58% |
| Volume Distribution (VD): | 1.187 | Fu: | 4.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.93 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.838 |
| CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.092 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.1 |
| CYP3A4-inhibitor: | 0.386 | CYP3A4-substrate: | 0.94 |
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ADMET: Excretion
| Clearance (CL): | 2.854 | Half-life (T1/2): | 0.732 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.03 |
| Drug-inuced Liver Injury (DILI): | 0.946 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.978 | Maximum Recommended Daily Dose: | 0.466 |
| Skin Sensitization: | 0.139 | Carcinogencity: | 0.382 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.032 |
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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 | ||
| ENC003539 |  |
0.619 | D03DIG |  |
0.279 | ||
| ENC003546 |  |
0.592 | D0L1JW |  |
0.272 | ||
| ENC004278 |  |
0.548 | D04TDQ |  |
0.271 | ||
| ENC004279 |  |
0.548 | D06TQZ |  |
0.244 | ||
| ENC003545 |  |
0.545 | D01FFA |  |
0.237 | ||
| ENC003540 |  |
0.532 | D06GCK |  |
0.237 | ||
| ENC003544 |  |
0.520 | D0D4HN |  |
0.236 | ||
| ENC003595 |  |
0.508 | D09DHY |  |
0.236 | ||
| ENC003549 |  |
0.500 | D02LZB |  |
0.235 | ||
| ENC004282 |  |
0.475 | D0C1SF |  |
0.234 | ||