NPs Basic Information
|
Name |
4'-Hydroxymethylcyclozonarone
|
| Molecular Formula | C22H26O3 | |
| IUPAC Name* |
(4aS,12bS)-9-(hydroxymethyl)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione
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|
| SMILES |
C[C@]12CCCC([C@@H]1CCC3=CC4=C(C=C23)C(=O)C=C(C4=O)CO)(C)C
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| InChI |
InChI=1S/C22H26O3/c1-21(2)7-4-8-22(3)17-11-15-16(9-13(17)5-6-19(21)22)20(25)14(12-23)10-18(15)24/h9-11,19,23H,4-8,12H2,1-3H3/t19-,22+/m0/s1
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|
| InChIKey |
FTPYFKFDSUGCPB-SIKLNZKXSA-N
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|
| Synonyms |
4'-Hydroxymethylcyclozonarone; (+)-(5S,10S)-4'-hydroxymethylcyclozonarone
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|
| CAS | NA | |
| PubChem CID | 24800190 | |
| ChEMBL ID | NA |
*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: | 338.4 | ALogp: | 5.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 25 | QED Weighted: | 0.811 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.865 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0.409 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.991 |
| 30% Bioavailability (F30%): | 0.947 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.057 | Plasma Protein Binding (PPB): | 99.07% |
| Volume Distribution (VD): | 1.933 | Fu: | 1.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.871 | CYP1A2-substrate: | 0.776 |
| CYP2C19-inhibitor: | 0.528 | CYP2C19-substrate: | 0.369 |
| CYP2C9-inhibitor: | 0.509 | CYP2C9-substrate: | 0.838 |
| CYP2D6-inhibitor: | 0.551 | CYP2D6-substrate: | 0.681 |
| CYP3A4-inhibitor: | 0.323 | CYP3A4-substrate: | 0.174 |
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ADMET: Excretion
| Clearance (CL): | 7.715 | Half-life (T1/2): | 0.115 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.082 |
| Drug-inuced Liver Injury (DILI): | 0.52 | AMES Toxicity: | 0.562 |
| Rat Oral Acute Toxicity: | 0.179 | Maximum Recommended Daily Dose: | 0.951 |
| Skin Sensitization: | 0.946 | Carcinogencity: | 0.427 |
| Eye Corrosion: | 0.026 | Eye Irritation: | 0.929 |
| Respiratory Toxicity: | 0.948 |
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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 | ||
| ENC003214 |  |
0.511 | D01CKY |  |
0.408 | ||
| ENC000926 |  |
0.462 | D0D2VS |  |
0.275 | ||
| ENC002491 |  |
0.458 | D0G8BV |  |
0.267 | ||
| ENC002494 |  |
0.420 | D0P6VV |  |
0.263 | ||
| ENC002490 |  |
0.410 | D0IX6I |  |
0.261 | ||
| ENC002493 |  |
0.396 | D0IL7L |  |
0.261 | ||
| ENC000956 |  |
0.349 | D00ZFP |  |
0.260 | ||
| ENC002921 |  |
0.341 | D04GJN |  |
0.257 | ||
| ENC005585 |  |
0.321 | D0F1UL |  |
0.255 | ||
| ENC005235 |  |
0.318 | D0Z1XD |  |
0.250 | ||