NPs Basic Information
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Name |
8-hydroxyconiothyrinone B
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| Molecular Formula | C15H18O5 | |
| IUPAC Name* |
(3S,4aS,9aS,10R)-3,5,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one
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| SMILES |
CC1=CC(=C2C(=O)[C@H]3CC[C@@H](C[C@@H]3[C@H](C2=C1O)O)O)O
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| InChI |
InChI=1S/C15H18O5/c1-6-4-10(17)11-12(13(6)18)15(20)9-5-7(16)2-3-8(9)14(11)19/h4,7-9,15-18,20H,2-3,5H2,1H3/t7-,8-,9-,15+/m0/s1
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| InChIKey |
OEMRRRXBXDYSJD-GKINPVFPSA-N
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| Synonyms |
8-hydroxyconiothyrinone B; 4R,8-Dihydroxyconiothrinone B; CHEMBL4059949; J3.618.149D
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| CAS | NA | |
| PubChem CID | 132849969 | |
| ChEMBL ID | CHEMBL4059949 |
*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: | 278.3 | ALogp: | 1.3 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.543 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.599 | MDCK Permeability: | 0.00000462 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.989 |
| Human Intestinal Absorption (HIA): | 0.527 | 20% Bioavailability (F20%): | 0.661 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.076 | Plasma Protein Binding (PPB): | 81.21% |
| Volume Distribution (VD): | 1.078 | Fu: | 15.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.056 | CYP1A2-substrate: | 0.4 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.564 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.726 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.213 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.117 |
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ADMET: Excretion
| Clearance (CL): | 9.358 | Half-life (T1/2): | 0.742 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.181 |
| Drug-inuced Liver Injury (DILI): | 0.068 | AMES Toxicity: | 0.265 |
| Rat Oral Acute Toxicity: | 0.06 | Maximum Recommended Daily Dose: | 0.847 |
| Skin Sensitization: | 0.707 | Carcinogencity: | 0.107 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.339 |
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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 | ||
| ENC005224 |  |
0.513 | D0Z1FX |  |
0.270 | ||
| ENC006090 |  |
0.468 | D0R9WP |  |
0.266 | ||
| ENC002488 |  |
0.427 | D03DXN |  |
0.247 | ||
| ENC002522 |  |
0.427 | D00ZFP |  |
0.233 | ||
| ENC002081 |  |
0.395 | D08QMX |  |
0.233 | ||
| ENC002898 |  |
0.395 | D01XDL |  |
0.226 | ||
| ENC005180 |  |
0.362 | D07MGA |  |
0.223 | ||
| ENC002598 |  |
0.353 | D0YH0N |  |
0.222 | ||
| ENC004788 |  |
0.352 | D0H6QU |  |
0.220 | ||
| ENC005853 |  |
0.343 | D01XWG |  |
0.217 | ||