NPs Basic Information
|
Name |
mollicellin H
|
| Molecular Formula | C21H20O6 | |
| IUPAC Name* |
2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
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| SMILES |
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C=C(C(=C3C)CC=C(C)C)O)C=O)O
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| InChI |
InChI=1S/C21H20O6/c1-10(2)5-6-13-12(4)19-17(8-16(13)24)26-20-14(9-22)15(23)7-11(3)18(20)21(25)27-19/h5,7-9,23-24H,6H2,1-4H3
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| InChIKey |
FMQCQXQSBWELFR-UHFFFAOYSA-N
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| Synonyms |
mollicellin H; 68455-09-4; 1WRS31P3AM; CHEBI:68722; 2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde; UNII-1WRS31P3AM; CHEMBL1080084; DTXSID90218571; 11H-Dibenzo(b,e)(1,4)dioxepin-4-carboxaldehyde, 3,7-dehydroxy-1,9-dimethyl-8-(3-methyl-2-butenyl)-11-oxo-; 3,7-Dehydroxy-1,9-dimethyl-8-(3-methyl-2-butenyl)-11-oxo-11H-dibenzo(b,e)(1,4)dioxepin-4-carboxaldehyde; Q27137142; 11H-DIBENZO(B,E)(1,4)DIOXEPIN-4-CARBOXALDEHYDE, 3,7-DIHYDROXY-1,9-DIMETHYL-8-(3-METHYL-2-BUTEN-1-YL)-11-OXO-; 3,7-dihydroxy-1,9-dimethyl-8-(3-methylbut-2-en-1-yl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde; 5,14-dihydroxy-7,12-dimethyl-6-(3-methylbut-2-en-1-yl)-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-15-carbaldehyde
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|
| CAS | 68455-09-4 | |
| PubChem CID | 153009 | |
| ChEMBL ID | CHEMBL1080084 |
*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: | 368.4 | ALogp: | 4.9 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.347 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.942 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0.033 |
| Human Intestinal Absorption (HIA): | 0.086 | 20% Bioavailability (F20%): | 0.908 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.02 | Plasma Protein Binding (PPB): | 99.63% |
| Volume Distribution (VD): | 0.576 | Fu: | 1.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.813 | CYP1A2-substrate: | 0.156 |
| CYP2C19-inhibitor: | 0.842 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.778 | CYP2C9-substrate: | 0.791 |
| CYP2D6-inhibitor: | 0.095 | CYP2D6-substrate: | 0.252 |
| CYP3A4-inhibitor: | 0.295 | CYP3A4-substrate: | 0.128 |
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ADMET: Excretion
| Clearance (CL): | 8.846 | Half-life (T1/2): | 0.286 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.214 | AMES Toxicity: | 0.087 |
| Rat Oral Acute Toxicity: | 0.967 | Maximum Recommended Daily Dose: | 0.933 |
| Skin Sensitization: | 0.859 | Carcinogencity: | 0.209 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.951 |
| Respiratory Toxicity: | 0.724 |
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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 | ||
| ENC000884 |  |
0.947 | D0Q0PR |  |
0.255 | ||
| ENC002489 |  |
0.780 | D0FA2O |  |
0.237 | ||
| ENC004153 |  |
0.727 | D04FBR |  |
0.221 | ||
| ENC005959 |  |
0.682 | D0O6KE |  |
0.220 | ||
| ENC002677 |  |
0.627 | D07MGA |  |
0.218 | ||
| ENC002676 |  |
0.583 | D02PMO |  |
0.214 | ||
| ENC004156 |  |
0.581 | D06GCK |  |
0.214 | ||
| ENC000919 |  |
0.568 | D0Z4XW |  |
0.212 | ||
| ENC000631 |  |
0.561 | D0WY9N |  |
0.211 | ||
| ENC002703 |  |
0.517 | D0K8KX |  |
0.209 | ||