NPs Basic Information
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Name |
Asporyzin B
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| Molecular Formula | C29H39NO3 | |
| IUPAC Name* |
15-hydroxy-1,2,5,9-tetramethyl-7-(2-methylprop-1-enyl)-6-oxa-21-azahexacyclo[11.10.0.02,10.05,9.015,20.021,23]tricosa-16,18,20,22-tetraen-22-one
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| SMILES |
CC(C)=CC1CC2(C)C3CCC4CC5(O)c6ccccc6N5C(=O)C4(C)C3(C)CCC2(C)O1
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| InChI |
InChI=1S/C29H39NO3/c1-18(2)15-20-17-26(4)23-12-11-19-16-29(32)21-9-7-8-10-22(21)30(29)24(31)28(19,6)25(23,3)13-14-27(26,5)33-20/h7-10,15,19-20,23,32H,11-14,16-17H2,1-6H3/t19-,20-,23+,25-,26-,27-,28+,29?/m0/s1
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| InChIKey |
PGVQVGDDCZCOLG-DGIQMZTFSA-N
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| Synonyms |
NA
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| 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: | 449.64 | ALogp: | 5.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.8 | Aromatic Rings: | 6 |
| Heavy Atoms: | 33 | QED Weighted: | 0.534 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.001 | MDCK Permeability: | 0.00001720 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.845 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.773 | Plasma Protein Binding (PPB): | 98.96% |
| Volume Distribution (VD): | 1.766 | Fu: | 2.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.809 |
| CYP2C19-inhibitor: | 0.431 | CYP2C19-substrate: | 0.974 |
| CYP2C9-inhibitor: | 0.327 | CYP2C9-substrate: | 0.212 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.122 |
| CYP3A4-inhibitor: | 0.86 | CYP3A4-substrate: | 0.946 |
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ADMET: Excretion
| Clearance (CL): | 19.188 | Half-life (T1/2): | 0.021 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.138 |
| Drug-inuced Liver Injury (DILI): | 0.133 | AMES Toxicity: | 0.06 |
| Rat Oral Acute Toxicity: | 0.323 | Maximum Recommended Daily Dose: | 0.721 |
| Skin Sensitization: | 0.159 | Carcinogencity: | 0.732 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.556 |
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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 | ||
| ENC002746 |  |
0.452 | D04GJN |  |
0.272 | ||
| ENC005883 |  |
0.443 | D0L2LS |  |
0.258 | ||
| ENC001931 |  |
0.378 | D0U3GL |  |
0.256 | ||
| ENC003874 |  |
0.366 | D0Q6NZ |  |
0.256 | ||
| ENC002013 |  |
0.366 | D0I2SD |  |
0.252 | ||
| ENC000857 |  |
0.348 | D06IIB |  |
0.250 | ||
| ENC003932 |  |
0.345 | D0V4WD |  |
0.250 | ||
| ENC005990 |  |
0.333 | D06AEO |  |
0.246 | ||
| ENC004710 |  |
0.333 | D0Z1XD |  |
0.246 | ||
| ENC002707 |  |
0.331 | D0P0HT |  |
0.244 | ||