NPs Basic Information
|
Name |
ACTG-toxin H
|
| Molecular Formula | C21H28O4 | |
| IUPAC Name* |
(E)-6-[(3aR,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal
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|
| SMILES |
CC(CC/C=C(\C)/C=O)C1=CC[C@@]2([C@H]1CC3=C(O2)CCC(C3=O)O)C
|
|
| InChI |
InChI=1S/C21H28O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,12,14,17-18,23H,4,6-8,10-11H2,1-3H3/b13-5+/t14?,17-,18?,21+/m0/s1
|
|
| InChIKey |
GDLZVHXDIRSIJQ-INUGJLMLSA-N
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|
| Synonyms |
ACTG-toxin H
|
|
| CAS | NA | |
| PubChem CID | 156583159 | |
| 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: | 344.4 | ALogp: | 2.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.457 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.624 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.713 |
| 30% Bioavailability (F30%): | 0.246 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.127 | Plasma Protein Binding (PPB): | 99.24% |
| Volume Distribution (VD): | 2.282 | Fu: | 1.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.558 | CYP1A2-substrate: | 0.905 |
| CYP2C19-inhibitor: | 0.638 | CYP2C19-substrate: | 0.644 |
| CYP2C9-inhibitor: | 0.603 | CYP2C9-substrate: | 0.923 |
| CYP2D6-inhibitor: | 0.634 | CYP2D6-substrate: | 0.913 |
| CYP3A4-inhibitor: | 0.338 | CYP3A4-substrate: | 0.356 |
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ADMET: Excretion
| Clearance (CL): | 6.804 | Half-life (T1/2): | 0.707 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.284 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.057 | Maximum Recommended Daily Dose: | 0.228 |
| Skin Sensitization: | 0.878 | Carcinogencity: | 0.677 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.083 |
| Respiratory Toxicity: | 0.851 |
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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 | ||
| ENC005806 |  |
0.795 | D04ATM |  |
0.232 | ||
| ENC005805 |  |
0.792 | D0T2PL |  |
0.228 | ||
| ENC005807 |  |
0.792 | D08SVH |  |
0.228 | ||
| ENC001868 |  |
0.792 | D0K5WS |  |
0.225 | ||
| ENC003212 |  |
0.643 | D02VPX |  |
0.221 | ||
| ENC003577 |  |
0.640 | D02ZGI |  |
0.218 | ||
| ENC003124 |  |
0.635 | D05BTM |  |
0.218 | ||
| ENC001869 |  |
0.624 | D02CNR |  |
0.217 | ||
| ENC003211 |  |
0.500 | D0F2AK |  |
0.214 | ||
| ENC003123 |  |
0.495 | D04VIS |  |
0.212 | ||