NPs Basic Information
|
Name |
Didymelol B
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
(1S,2S,4R)-1,2,3,4-tetrahydronaphthalene-1,2,4,8-tetrol
|
|
| SMILES |
C1[C@@H]([C@H](C2=C([C@@H]1O)C=CC=C2O)O)O
|
|
| InChI |
InChI=1S/C10H12O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,7-8,10-14H,4H2/t7-,8+,10-/m1/s1
|
|
| InChIKey |
BOORRODXIRDJFF-KHQFGBGNSA-N
|
|
| Synonyms |
Didymelol B
|
|
| CAS | NA | |
| PubChem CID | 156582508 | |
| 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: | 196.2 | ALogp: | -0.6 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.49 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.216 | MDCK Permeability: | 0.00000538 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.746 |
| Human Intestinal Absorption (HIA): | 0.037 | 20% Bioavailability (F20%): | 0.423 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.454 | Plasma Protein Binding (PPB): | 22.04% |
| Volume Distribution (VD): | 2.869 | Fu: | 72.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.086 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.65 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.927 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.247 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.097 |
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ADMET: Excretion
| Clearance (CL): | 7.003 | Half-life (T1/2): | 0.693 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.089 |
| Drug-inuced Liver Injury (DILI): | 0.076 | AMES Toxicity: | 0.266 |
| Rat Oral Acute Toxicity: | 0.727 | Maximum Recommended Daily Dose: | 0.963 |
| Skin Sensitization: | 0.607 | Carcinogencity: | 0.104 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.507 |
| Respiratory Toxicity: | 0.369 |
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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 | ||
 |
D0Z1FX |  |
0.276 | ||||
|
D07HBX |  |
0.250 | ||||
|
D0Z4EI |  |
0.241 | ||||
|
D05SHK |  |
0.241 | ||||
|
D06BQU |  |
0.240 | ||||
|
D0S0LZ |  |
0.232 | ||||
|
D07HZY |  |
0.231 | ||||
|
D07MOX |  |
0.228 | ||||
|
D0I3RO |  |
0.222 | ||||
|
D03DXN |  |
0.221 | ||||