NPs Basic Information
|
Name |
O-dihydroquinone
|
| Molecular Formula | C26H32O4 | |
| IUPAC Name* |
2,9-dihydroxy-3-methoxy-6-(4-methylhex-2-en-2-yl)-2-(2-methylprop-2-enyl)-7,8-dihydroanthracen-1-one
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|
| SMILES |
C=C(C)CC1(O)C(=O)c2c(cc3c(c2O)CCC(C(C)=CC(C)CC)=C3)C=C1OC
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|
| InChI |
InChI=1S/C26H32O4/c1-7-16(4)10-17(5)18-8-9-21-19(11-18)12-20-13-22(30-6)26(29,14-15(2)3)25(28)23(20)24(21)27/h10-13,16,27,29H,2,7-9,14H2,1,3-6H3/b17-10+/t16-,26-/m0/s1
|
|
| InChIKey |
ZSSUFEVPRJCFAM-YIQBTWHXSA-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: | 408.54 | ALogp: | 5.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 30 | QED Weighted: | 0.587 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.845 | MDCK Permeability: | 0.00002200 |
| Pgp-inhibitor: | 1 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.524 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.18 | Plasma Protein Binding (PPB): | 95.40% |
| Volume Distribution (VD): | 1.008 | Fu: | 1.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.419 | CYP1A2-substrate: | 0.735 |
| CYP2C19-inhibitor: | 0.712 | CYP2C19-substrate: | 0.831 |
| CYP2C9-inhibitor: | 0.864 | CYP2C9-substrate: | 0.544 |
| CYP2D6-inhibitor: | 0.708 | CYP2D6-substrate: | 0.436 |
| CYP3A4-inhibitor: | 0.913 | CYP3A4-substrate: | 0.898 |
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ADMET: Excretion
| Clearance (CL): | 6.282 | Half-life (T1/2): | 0.097 |
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ADMET: Toxicity
| hERG Blockers: | 0.327 | Human Hepatotoxicity (H-HT): | 0.829 |
| Drug-inuced Liver Injury (DILI): | 0.056 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.18 | Maximum Recommended Daily Dose: | 0.928 |
| Skin Sensitization: | 0.923 | Carcinogencity: | 0.535 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.909 |
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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 | ||
| ENC004054 |  |
0.573 | D0WY9N |  |
0.234 | ||
| ENC004056 |  |
0.562 | D0C1SF |  |
0.227 | ||
| ENC004055 |  |
0.491 | D0T5XN |  |
0.216 | ||
| ENC004057 |  |
0.312 | D09DHY |  |
0.211 | ||
| ENC003521 |  |
0.297 | D01XWG |  |
0.211 | ||
| ENC005590 |  |
0.293 | D02PMO |  |
0.210 | ||
| ENC002178 |  |
0.286 | D0O1UZ |  |
0.210 | ||
| ENC004037 |  |
0.282 | D0Z4XW |  |
0.209 | ||
| ENC003676 |  |
0.279 | D0J4IX |  |
0.202 | ||
| ENC001870 |  |
0.278 | D06XZW |  |
0.201 | ||