NPs Basic Information
|
Name |
Drechmerin A
|
| Molecular Formula | C28H39NO3 | |
| IUPAC Name* |
7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
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|
| SMILES |
CC(C)(O)C1CC(O)C2(C)C(CCC3(C)C2CCC2Cc4c([nH]c5ccccc45)C23C)O1
|
|
| InChI |
InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20+,21+,22?,23-,26-,27+,28+/m0/s1
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|
| InChIKey |
SVYIMXYKHRBHSG-BPZSUSCRSA-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: | 437.62 | ALogp: | 5.1 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.5 | Aromatic Rings: | 6 |
| Heavy Atoms: | 32 | QED Weighted: | 0.558 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.847 | MDCK Permeability: | 0.00001620 |
| Pgp-inhibitor: | 0.982 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.066 |
| 30% Bioavailability (F30%): | 0.297 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.774 | Plasma Protein Binding (PPB): | 95.37% |
| Volume Distribution (VD): | 1.558 | Fu: | 2.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.045 | CYP1A2-substrate: | 0.406 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.903 |
| CYP2C9-inhibitor: | 0.15 | CYP2C9-substrate: | 0.717 |
| CYP2D6-inhibitor: | 0.052 | CYP2D6-substrate: | 0.813 |
| CYP3A4-inhibitor: | 0.278 | CYP3A4-substrate: | 0.677 |
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ADMET: Excretion
| Clearance (CL): | 9.853 | Half-life (T1/2): | 0.039 |
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ADMET: Toxicity
| hERG Blockers: | 0.168 | Human Hepatotoxicity (H-HT): | 0.181 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.204 | Maximum Recommended Daily Dose: | 0.831 |
| Skin Sensitization: | 0.445 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.021 |
| Respiratory Toxicity: | 0.959 |
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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 | ||
| ENC003933 |  |
0.812 | D0H4JM |  |
0.323 | ||
| ENC000857 |  |
0.778 | D01JGV |  |
0.271 | ||
| ENC003932 |  |
0.669 | D0U7GP |  |
0.271 | ||
| ENC002707 |  |
0.667 | D08QKJ |  |
0.266 | ||
| ENC002951 |  |
0.642 | D0U3GL |  |
0.261 | ||
| ENC005883 |  |
0.642 | D0Q6NZ |  |
0.260 | ||
| ENC003172 |  |
0.630 | D06AWE |  |
0.253 | ||
| ENC005406 |  |
0.630 | D0H2JP |  |
0.253 | ||
| ENC005989 |  |
0.630 | D08QMX |  |
0.248 | ||
| ENC001931 |  |
0.602 | D0W2EK |  |
0.245 | ||