NPs Basic Information
|
Name |
mollicellin B
|
| Molecular Formula | C21H18O7 | |
| IUPAC Name* |
10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3H-chromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde
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| SMILES |
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C=C4C(=C3C)C(=O)CC(O4)(C)C)C=O)O
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|
| InChI |
InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)27-18-10(2)17-13(24)7-21(3,4)28-14(17)6-15(18)26-19/h5-6,8,23H,7H2,1-4H3
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| InChIKey |
OMOOHFQAZTVBPK-UHFFFAOYSA-N
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| Synonyms |
mollicellin B; Mollicelline B; 68455-07-2; 08J2CG9MUA; CHEBI:68801; 2H,7H-1-Benzopyrano(7,6-b)(1,4)benzodioxepin-11-carboxaldehyde, 3,4-dihydro-10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-; 10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3H-chromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde; UNII-08J2CG9MUA; CHEMBL1080976; DTXSID20218569; 3,4-Dihydro-10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-2H,7H-1-benzopyrano(7,6-b)(1,4)benzodioxepin-11-carboxaldehyde; Q27137186; 10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde; 2H,7H-(1,4)BENZODIOXEPINO(3,2-G)-1-BENZOPYRAN-11-CARBOXALDEHYDE, 3,4-DIHYDRO-10-HYDROXY-2,2,5,8-TETRAMETHYL-4,7-DIOXO-; 5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0^{3,8}.0^{13,18}]nonadeca-1(11),3,5,7,12,18-hexaene-4-carbaldehyde
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| CAS | 68455-07-2 | |
| PubChem CID | 152839 | |
| ChEMBL ID | CHEMBL1080976 |
*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: | 382.4 | ALogp: | 3.4 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 28 | QED Weighted: | 0.439 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.884 | MDCK Permeability: | 0.00002420 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.218 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.026 | Plasma Protein Binding (PPB): | 96.11% |
| Volume Distribution (VD): | 0.931 | Fu: | 1.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.648 | CYP1A2-substrate: | 0.236 |
| CYP2C19-inhibitor: | 0.763 | CYP2C19-substrate: | 0.179 |
| CYP2C9-inhibitor: | 0.822 | CYP2C9-substrate: | 0.809 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.259 |
| CYP3A4-inhibitor: | 0.4 | CYP3A4-substrate: | 0.157 |
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ADMET: Excretion
| Clearance (CL): | 2.522 | Half-life (T1/2): | 0.218 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.024 |
| Drug-inuced Liver Injury (DILI): | 0.331 | AMES Toxicity: | 0.149 |
| Rat Oral Acute Toxicity: | 0.987 | Maximum Recommended Daily Dose: | 0.83 |
| Skin Sensitization: | 0.61 | Carcinogencity: | 0.146 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.858 |
| Respiratory Toxicity: | 0.856 |
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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 | ||
| ENC002621 |  |
0.770 | D06XZW |  |
0.237 | ||
| ENC002620 |  |
0.730 | D0FA2O |  |
0.230 | ||
| ENC004156 |  |
0.685 | D0C1SF |  |
0.216 | ||
| ENC005959 |  |
0.573 | D0FX2Q |  |
0.215 | ||
| ENC000921 |  |
0.568 | D0O6KE |  |
0.215 | ||
| ENC000920 |  |
0.560 | D02PMO |  |
0.209 | ||
| ENC002677 |  |
0.551 | D0Z4XW |  |
0.207 | ||
| ENC002864 |  |
0.547 | D0P1FO |  |
0.207 | ||
| ENC000884 |  |
0.536 | D06TJJ |  |
0.203 | ||
| ENC002676 |  |
0.528 | D07MGA |  |
0.202 | ||