NPs Basic Information
|
Name |
(10R)-4,8,10-trihydroxy-2,10,11,12-tetrahydro-1H-perylen-3-one
|
| Molecular Formula | C20H16O4 | |
| IUPAC Name* |
(10R)-4,8,10-trihydroxy-2,10,11,12-tetrahydro-1H-perylen-3-one
|
|
| SMILES |
C1CC2=C3C(=CC(=CC3=C4C=CC(=C5C4=C2CCC5=O)O)O)[C@@H]1O
|
|
| InChI |
InChI=1S/C20H16O4/c21-9-7-13-12-3-6-17(24)20-16(23)5-2-11(19(12)20)10-1-4-15(22)14(8-9)18(10)13/h3,6-8,15,21-22,24H,1-2,4-5H2/t15-/m1/s1
|
|
| InChIKey |
QGJYUNNYYGGAKL-OAHLLOKOSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | 139590690 | |
| 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: | 320.3 | ALogp: | 3.5 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 5 |
| Heavy Atoms: | 24 | QED Weighted: | 0.541 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.152 | MDCK Permeability: | 0.00000563 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.981 |
| Human Intestinal Absorption (HIA): | 0.881 | 20% Bioavailability (F20%): | 0.984 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.079 | Plasma Protein Binding (PPB): | 97.05% |
| Volume Distribution (VD): | 0.687 | Fu: | 4.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.926 | CYP1A2-substrate: | 0.813 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.349 |
| CYP2C9-inhibitor: | 0.334 | CYP2C9-substrate: | 0.959 |
| CYP2D6-inhibitor: | 0.079 | CYP2D6-substrate: | 0.233 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.152 |
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ADMET: Excretion
| Clearance (CL): | 12.18 | Half-life (T1/2): | 0.601 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.285 |
| Drug-inuced Liver Injury (DILI): | 0.177 | AMES Toxicity: | 0.818 |
| Rat Oral Acute Toxicity: | 0.876 | Maximum Recommended Daily Dose: | 0.939 |
| Skin Sensitization: | 0.865 | Carcinogencity: | 0.848 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.46 |
| Respiratory Toxicity: | 0.829 |
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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 | ||
| ENC005715 |  |
0.581 | D0K8KX |  |
0.306 | ||
| ENC003000 |  |
0.452 | D07MGA |  |
0.303 | ||
| ENC003360 |  |
0.452 | D04AIT |  |
0.299 | ||
| ENC002122 |  |
0.408 | D0R6BI |  |
0.283 | ||
| ENC003960 |  |
0.408 | D0H6QU |  |
0.250 | ||
| ENC003961 |  |
0.408 | D0AZ8C |  |
0.248 | ||
| ENC003959 |  |
0.394 | D02PMO |  |
0.242 | ||
| ENC005714 |  |
0.389 | D0Z4XW |  |
0.240 | ||
| ENC005395 |  |
0.387 | D03DJL |  |
0.240 | ||
| ENC002252 |  |
0.387 | D00ZFP |  |
0.238 | ||