NPs Basic Information
|
Name |
globosumone
|
| Molecular Formula | C24H27ClO7 | |
| IUPAC Name* |
5-chloro-9a-hydroxy-9-methoxy-3a-methyl-1-(2-methylbut-2-enoyl)-7-(3-methylpent-1-enyl)-9H-furo[2,3-h]isochromene-2,4-dione
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| SMILES |
CC=C(C)C(=O)C1=C2C(C)(OC1=O)C(=O)C(Cl)=C1C=C(C=CC(C)CC)OC(OC)C12O
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| InChI |
InChI=1S/C24H27ClO7/c1-7-12(3)9-10-14-11-15-17(25)20(27)23(5)19(24(15,29)22(30-6)31-14)16(21(28)32-23)18(26)13(4)8-2/h8-12,22,29H,7H2,1-6H3/b10-9+,13-8+/t12-,22-,23-,24+/m0/s1
|
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| InChIKey |
XWLJZJQXPXUZJC-HYOUIXBZSA-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: | 462.93 | ALogp: | 3.4 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 32 | QED Weighted: | 0.359 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.681 | MDCK Permeability: | 0.00001700 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.972 |
| 30% Bioavailability (F30%): | 0.534 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.949 | Plasma Protein Binding (PPB): | 90.94% |
| Volume Distribution (VD): | 2.813 | Fu: | 6.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.114 | CYP1A2-substrate: | 0.675 |
| CYP2C19-inhibitor: | 0.823 | CYP2C19-substrate: | 0.876 |
| CYP2C9-inhibitor: | 0.745 | CYP2C9-substrate: | 0.015 |
| CYP2D6-inhibitor: | 0.499 | CYP2D6-substrate: | 0.026 |
| CYP3A4-inhibitor: | 0.907 | CYP3A4-substrate: | 0.883 |
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ADMET: Excretion
| Clearance (CL): | 2.155 | Half-life (T1/2): | 0.134 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.907 |
| Drug-inuced Liver Injury (DILI): | 0.975 | AMES Toxicity: | 0.927 |
| Rat Oral Acute Toxicity: | 0.956 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.847 | Carcinogencity: | 0.859 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.024 |
| Respiratory Toxicity: | 0.931 |
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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 | ||
| ENC002525 |  |
0.598 | D0WY9N |  |
0.227 | ||
| ENC004761 |  |
0.527 | D0E9KA |  |
0.219 | ||
| ENC003626 |  |
0.492 | D0C1SF |  |
0.210 | ||
| ENC004762 |  |
0.479 | D0R6RC |  |
0.204 | ||
| ENC002613 |  |
0.468 | D02GAC |  |
0.204 | ||
| ENC001874 |  |
0.460 | D0Q0PR |  |
0.193 | ||
| ENC002612 |  |
0.454 | D0B1IP |  |
0.192 | ||
| ENC002010 |  |
0.442 | D05QDC |  |
0.192 | ||
| ENC005421 |  |
0.400 | D08NQZ |  |
0.190 | ||
| ENC005420 |  |
0.390 | D0WN0U |  |
0.188 | ||