NPs Basic Information
|
Name |
Neofusnaphthoquinone A
|
| Molecular Formula | C27H24O10 | |
| IUPAC Name* |
6-ethyl-4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-7-methoxynaphthalene-1,2-dione
|
|
| SMILES |
CCC1=C(C=C2C(=C1O)C(=C(C(=O)C2=O)C(C)C3=C(C=C4C(=C3O)C(=O)C=C(C4=O)OC)OC)O)OC
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|
| InChI |
InChI=1S/C27H24O10/c1-6-11-15(35-3)7-13-21(23(11)30)26(33)19(27(34)24(13)31)10(2)18-16(36-4)8-12-20(25(18)32)14(28)9-17(37-5)22(12)29/h7-10,30,32-33H,6H2,1-5H3
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|
| InChIKey |
AXEBHULHYWLJNM-UHFFFAOYSA-N
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|
| Synonyms |
Kirschsteinin B; Neofusnaphthoquinone A; CHEMBL4857434
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|
| CAS | NA | |
| PubChem CID | 146684299 | |
| ChEMBL ID | CHEMBL4857434 |
*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: | 508.5 | ALogp: | 4.0 |
| HBD: | 3 | HBA: | 10 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 157.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 37 | QED Weighted: | 0.484 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.474 | MDCK Permeability: | 0.00000768 |
| Pgp-inhibitor: | 0.276 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.9 | 20% Bioavailability (F20%): | 0.641 |
| 30% Bioavailability (F30%): | 0.988 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 91.17% |
| Volume Distribution (VD): | 0.463 | Fu: | 35.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.367 | CYP1A2-substrate: | 0.961 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.476 | CYP2C9-substrate: | 0.295 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.237 |
| CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 5.287 | Half-life (T1/2): | 0.307 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.044 |
| Drug-inuced Liver Injury (DILI): | 0.986 | AMES Toxicity: | 0.229 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.946 |
| Skin Sensitization: | 0.952 | Carcinogencity: | 0.058 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.905 |
| Respiratory Toxicity: | 0.044 |
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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 | ||
| ENC005148 |  |
0.770 | D06GCK |  |
0.292 | ||
| ENC002318 |  |
0.515 | D0C1SF |  |
0.262 | ||
| ENC005330 |  |
0.515 | D02LZB |  |
0.261 | ||
| ENC005150 |  |
0.515 | D09DHY |  |
0.261 | ||
| ENC003355 |  |
0.490 | D0T5XN |  |
0.249 | ||
| ENC005149 |  |
0.476 | D01XWG |  |
0.247 | ||
| ENC005329 |  |
0.476 | D0WY9N |  |
0.247 | ||
| ENC005160 |  |
0.476 | D0N1FS |  |
0.246 | ||
| ENC002319 |  |
0.468 | D07VLY |  |
0.242 | ||
| ENC002635 |  |
0.459 | D0C9XJ |  |
0.242 | ||