NPs Basic Information
|
Name |
makomotindoline B
|
| Molecular Formula | C12H13NO3 | |
| IUPAC Name* |
1-(8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl)ethanone
|
|
| SMILES |
CC(=O)N1c2ccccc2C2(O)CCOC12
|
|
| InChI |
InChI=1S/C12H13NO3/c1-8(14)13-10-5-3-2-4-9(10)12(15)6-7-16-11(12)13/h2-5,11,15H,6-7H2,1H3/t11-,12+/m0/s1
|
|
| InChIKey |
KLYUNKMJSMTSPR-NWDGAFQWSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 219.24 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.718 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.556 | MDCK Permeability: | 0.00003550 |
| Pgp-inhibitor: | 0.022 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.023 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.942 | Plasma Protein Binding (PPB): | 13.60% |
| Volume Distribution (VD): | 0.841 | Fu: | 77.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.91 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.864 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.345 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.174 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.809 |
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ADMET: Excretion
| Clearance (CL): | 3.2 | Half-life (T1/2): | 0.412 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.461 |
| Drug-inuced Liver Injury (DILI): | 0.785 | AMES Toxicity: | 0.128 |
| Rat Oral Acute Toxicity: | 0.792 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.433 | Carcinogencity: | 0.108 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.034 |
| Respiratory Toxicity: | 0.014 |
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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 | ||
| ENC004993 |  |
0.415 | D0GY5Z |  |
0.290 | ||
| ENC000917 |  |
0.304 | D0T6SU |  |
0.288 | ||
| ENC005251 |  |
0.298 | D07HBX |  |
0.286 | ||
| ENC000192 |  |
0.296 | D0UM7O |  |
0.286 | ||
| ENC000104 |  |
0.293 | D0M2MC |  |
0.277 | ||
| ENC000073 |  |
0.290 | D02IOH |  |
0.273 | ||
| ENC000108 |  |
0.286 | D04QZD |  |
0.269 | ||
| ENC003221 |  |
0.284 | D00UYE |  |
0.263 | ||
| ENC003246 |  |
0.284 | D06BYV |  |
0.254 | ||
| ENC001380 |  |
0.282 | D0D9JW |  |
0.253 | ||