NPs Basic Information
|
Name |
Phomoarcherin B
|
| Molecular Formula | C23H28O5 | |
| IUPAC Name* |
(1S,13R,14S,19R)-10-hydroxy-1,14,18,18-tetramethyl-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-triene-7,17-dione
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|
| SMILES |
C[C@]12CCC(=O)C([C@@H]1CC[C@]3([C@@H]2CC4=C(C=C5C(=C4O3)COC5=O)O)C)(C)C
|
|
| InChI |
InChI=1S/C23H28O5/c1-21(2)16-5-8-23(4)17(22(16,3)7-6-18(21)25)10-13-15(24)9-12-14(19(13)28-23)11-27-20(12)26/h9,16-17,24H,5-8,10-11H2,1-4H3/t16-,17+,22-,23-/m0/s1
|
|
| InChIKey |
YHFZNBXTQFHWGR-TXKCWOHGSA-N
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|
| Synonyms |
Phomoarcherin B; CHEBI:67846; CHEMBL1773755; Q27136322
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|
| CAS | NA | |
| PubChem CID | 52952104 | |
| ChEMBL ID | CHEMBL1773755 |
*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: | 384.5 | ALogp: | 3.6 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 5 |
| Heavy Atoms: | 28 | QED Weighted: | 0.653 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.222 | MDCK Permeability: | 0.00001640 |
| Pgp-inhibitor: | 0.094 | Pgp-substrate: | 0.041 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.52 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.107 | Plasma Protein Binding (PPB): | 94.06% |
| Volume Distribution (VD): | 0.771 | Fu: | 7.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.407 | CYP1A2-substrate: | 0.867 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.471 |
| CYP2C9-inhibitor: | 0.262 | CYP2C9-substrate: | 0.767 |
| CYP2D6-inhibitor: | 0.398 | CYP2D6-substrate: | 0.298 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.2 |
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ADMET: Excretion
| Clearance (CL): | 19.473 | Half-life (T1/2): | 0.701 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.427 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.826 | Maximum Recommended Daily Dose: | 0.786 |
| Skin Sensitization: | 0.254 | Carcinogencity: | 0.66 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.589 |
| Respiratory Toxicity: | 0.973 |
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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 | ||
| ENC002748 |  |
0.750 | D0C7JF |  |
0.264 | ||
| ENC001980 |  |
0.705 | D0G8BV |  |
0.259 | ||
| ENC002750 |  |
0.685 | D0U3GL |  |
0.255 | ||
| ENC003130 |  |
0.523 | D04GJN |  |
0.250 | ||
| ENC002994 |  |
0.510 | D0Q4SD |  |
0.248 | ||
| ENC002386 |  |
0.437 | D0EP0C |  |
0.244 | ||
| ENC002118 |  |
0.423 | D0Z1XD |  |
0.243 | ||
| ENC001452 |  |
0.416 | D0D2VS |  |
0.243 | ||
| ENC005396 |  |
0.387 | D02NSF |  |
0.241 | ||
| ENC002673 |  |
0.387 | D0G6AB |  |
0.241 | ||