NPs Basic Information
|
Name |
Phomoarcherin C
|
| Molecular Formula | C23H30O4 | |
| IUPAC Name* |
(4aR,6aS,12aR,12bS)-11-hydroxy-4,4,6a,9,12b-pentamethyl-3-oxo-2,4a,5,6,12,12a-hexahydro-1H-benzo[a]xanthene-8-carbaldehyde
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|
| SMILES |
CC1=CC(=C2C[C@@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3(OC2=C1C=O)C)(C)C)C)O
|
|
| InChI |
InChI=1S/C23H30O4/c1-13-10-16(25)14-11-18-22(4)8-7-19(26)21(2,3)17(22)6-9-23(18,5)27-20(14)15(13)12-24/h10,12,17-18,25H,6-9,11H2,1-5H3/t17-,18+,22-,23-/m0/s1
|
|
| InChIKey |
JDDYDTDIIFQNAG-WKZKVMAPSA-N
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|
| Synonyms |
Phomoarcherin C; CHEBI:67847; CHEMBL1773757; Q27136323
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|
| CAS | NA | |
| PubChem CID | 52952105 | |
| ChEMBL ID | CHEMBL1773757 |
*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: | 370.5 | ALogp: | 4.0 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.7 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.033 | MDCK Permeability: | 0.00001990 |
| Pgp-inhibitor: | 0.057 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.841 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.325 | Plasma Protein Binding (PPB): | 90.04% |
| Volume Distribution (VD): | 1.217 | Fu: | 6.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.221 | CYP1A2-substrate: | 0.869 |
| CYP2C19-inhibitor: | 0.159 | CYP2C19-substrate: | 0.863 |
| CYP2C9-inhibitor: | 0.216 | CYP2C9-substrate: | 0.899 |
| CYP2D6-inhibitor: | 0.137 | CYP2D6-substrate: | 0.451 |
| CYP3A4-inhibitor: | 0.339 | CYP3A4-substrate: | 0.52 |
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ADMET: Excretion
| Clearance (CL): | 14.519 | Half-life (T1/2): | 0.38 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.264 |
| Drug-inuced Liver Injury (DILI): | 0.05 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.319 | Maximum Recommended Daily Dose: | 0.835 |
| Skin Sensitization: | 0.128 | Carcinogencity: | 0.21 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.624 |
| 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 | ||
| ENC002749 |  |
0.685 | D04GJN |  |
0.259 | ||
| ENC002748 |  |
0.531 | D0G8BV |  |
0.257 | ||
| ENC001980 |  |
0.519 | D0L7AS |  |
0.256 | ||
| ENC003130 |  |
0.514 | D0W2EK |  |
0.256 | ||
| ENC002994 |  |
0.429 | D0C7JF |  |
0.250 | ||
| ENC001452 |  |
0.419 | D02NSF |  |
0.250 | ||
| ENC002386 |  |
0.415 | D01CKY |  |
0.246 | ||
| ENC002118 |  |
0.413 | D04JHN |  |
0.243 | ||
| ENC002033 |  |
0.400 | D0Q6NZ |  |
0.241 | ||
| ENC005020 |  |
0.387 | D0Z1XD |  |
0.241 | ||