NPs Basic Information
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Name |
4b-deoxy-1′-O-acetylpaxilline
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| Molecular Formula | C30H37NO3 | |
| IUPAC Name* |
2-(1,2-dimethyl-8-oxo-22-azahexacyclo[12.10.0.02,11.05,10.016,23.017,21]tetracosa-9,16(23),17,19,21-pentaen-7-yl)propan-2-ylacetate
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| SMILES |
CC(=O)OC(C)(C)C1CC2CCC3(C)C(CCC4Cc5c([nH]c6ccccc56)C43C)C2=CC1=O
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| InChI |
InChI=1S/C30H37NO3/c1-17(32)34-28(2,3)24-14-18-12-13-29(4)23(21(18)16-26(24)33)11-10-19-15-22-20-8-6-7-9-25(20)31-27(22)30(19,29)5/h6-9,16,18-19,23-24,31H,10-15H2,1-5H3/t18-,19+,23+,24+,29+,30-/m1/s1
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| InChIKey |
RPEHFWTYRBXFID-GPKRGPFKSA-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: | 459.63 | ALogp: | 6.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 59.2 | Aromatic Rings: | 6 |
| Heavy Atoms: | 34 | QED Weighted: | 0.538 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.067 | MDCK Permeability: | 0.00001700 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.249 |
| 30% Bioavailability (F30%): | 0.952 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.883 | Plasma Protein Binding (PPB): | 98.83% |
| Volume Distribution (VD): | 1.722 | Fu: | 1.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.1 | CYP1A2-substrate: | 0.407 |
| CYP2C19-inhibitor: | 0.371 | CYP2C19-substrate: | 0.539 |
| CYP2C9-inhibitor: | 0.461 | CYP2C9-substrate: | 0.889 |
| CYP2D6-inhibitor: | 0.189 | CYP2D6-substrate: | 0.82 |
| CYP3A4-inhibitor: | 0.725 | CYP3A4-substrate: | 0.708 |
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ADMET: Excretion
| Clearance (CL): | 4.06 | Half-life (T1/2): | 0.06 |
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ADMET: Toxicity
| hERG Blockers: | 0.069 | Human Hepatotoxicity (H-HT): | 0.096 |
| Drug-inuced Liver Injury (DILI): | 0.65 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.828 | Maximum Recommended Daily Dose: | 0.871 |
| Skin Sensitization: | 0.093 | Carcinogencity: | 0.568 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.982 |
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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 | ||
| ENC002279 |  |
0.670 | D0H4JM |  |
0.318 | ||
| ENC005406 |  |
0.655 | D01JGV |  |
0.308 | ||
| ENC002951 |  |
0.607 | D0U7GP |  |
0.308 | ||
| ENC001492 |  |
0.600 | D00YLW |  |
0.289 | ||
| ENC005988 |  |
0.585 | D0V2JK |  |
0.280 | ||
| ENC005989 |  |
0.583 | D0K0KH |  |
0.279 | ||
| ENC003172 |  |
0.583 | D0V4WD |  |
0.278 | ||
| ENC005990 |  |
0.573 | D0OT9S |  |
0.276 | ||
| ENC003928 |  |
0.545 | D09HDR |  |
0.274 | ||
| ENC003933 |  |
0.524 | D06AEO |  |
0.267 | ||