NPs Basic Information
|
Name |
9α-hydroxydihydrodesoxybostrycin
|
| Molecular Formula | C16H20O7 | |
| IUPAC Name* |
2,3,5,8,10-pentahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
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|
| SMILES |
COc1cc(O)c2c(c1O)C(O)C1CC(C)(O)C(O)CC1C2=O
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|
| InChI |
InChI=1S/C16H20O7/c1-16(22)5-7-6(3-10(16)18)13(19)11-8(17)4-9(23-2)15(21)12(11)14(7)20/h4,6-7,10,14,17-18,20-22H,3,5H2,1-2H3/t6-,7-,10+,14+,16-/m0/s1
|
|
| InChIKey |
LNMXRONIHUOFQM-HVRKRCABSA-N
|
|
| 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: | 324.33 | ALogp: | 0.5 |
| HBD: | 5 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 127.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.485 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.88 | MDCK Permeability: | 0.00000431 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.854 |
| Human Intestinal Absorption (HIA): | 0.914 | 20% Bioavailability (F20%): | 0.622 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.121 | Plasma Protein Binding (PPB): | 54.55% |
| Volume Distribution (VD): | 1.015 | Fu: | 29.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.095 |
| CYP2C19-inhibitor: | 0.007 | CYP2C19-substrate: | 0.397 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.259 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.17 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.134 |
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ADMET: Excretion
| Clearance (CL): | 8.153 | Half-life (T1/2): | 0.507 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.136 |
| Drug-inuced Liver Injury (DILI): | 0.505 | AMES Toxicity: | 0.283 |
| Rat Oral Acute Toxicity: | 0.125 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.545 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.172 |
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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 | ||
| ENC006090 |  |
0.714 | D0R9WP |  |
0.295 | ||
| ENC002488 |  |
0.699 | D0C9XJ |  |
0.285 | ||
| ENC002522 |  |
0.699 | D07VLY |  |
0.285 | ||
| ENC002898 |  |
0.667 | D01XWG |  |
0.281 | ||
| ENC002081 |  |
0.558 | D0J4IX |  |
0.281 | ||
| ENC003445 |  |
0.513 | D07MGA |  |
0.271 | ||
| ENC002598 |  |
0.488 | D0AZ8C |  |
0.262 | ||
| ENC005502 |  |
0.476 | D01XDL |  |
0.252 | ||
| ENC003511 |  |
0.452 | D08NQZ |  |
0.250 | ||
| ENC002597 |  |
0.452 | D0R6RC |  |
0.246 | ||