NPs Basic Information
|
Name |
(+)-3,3′,7,7′,8,8′-hexahydroxy-5,5′-dimethyl-bianthra-quinone
|
| Molecular Formula | C30H18O10 | |
| IUPAC Name* |
1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
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|
| SMILES |
Cc1cc(O)c2c(c1)C(=O)c1c(O)cc(-c3cc(O)c4c(c3O)C(=O)c3c(O)cc(C)cc3C4=O)c(O)c1C2=O
|
|
| InChI |
InChI=1S/C30H18O10/c1-9-3-13-19(15(31)5-9)29(39)23-21(27(13)37)17(33)7-11(25(23)35)12-8-18(34)22-24(26(12)36)30(40)20-14(28(22)38)4-10(2)6-16(20)32/h3-8,31-36H,1-2H3
|
|
| InChIKey |
DKXPWAFWWZUGHN-UHFFFAOYSA-N
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|
| 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: | 538.46 | ALogp: | 3.8 |
| HBD: | 6 | HBA: | 10 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 189.7 | Aromatic Rings: | 6 |
| Heavy Atoms: | 40 | QED Weighted: | 0.163 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.281 | MDCK Permeability: | 0.00000549 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.621 | 20% Bioavailability (F20%): | 0.865 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 99.17% |
| Volume Distribution (VD): | 0.175 | Fu: | 9.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.933 | CYP1A2-substrate: | 0.116 |
| CYP2C19-inhibitor: | 0.133 | CYP2C19-substrate: | 0.039 |
| CYP2C9-inhibitor: | 0.665 | CYP2C9-substrate: | 0.107 |
| CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.085 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.014 |
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ADMET: Excretion
| Clearance (CL): | 0.981 | Half-life (T1/2): | 0.411 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.916 |
| Drug-inuced Liver Injury (DILI): | 0.992 | AMES Toxicity: | 0.486 |
| Rat Oral Acute Toxicity: | 0.077 | Maximum Recommended Daily Dose: | 0.954 |
| Skin Sensitization: | 0.859 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.472 |
| Respiratory Toxicity: | 0.061 |
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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 | ||
| ENC003729 |  |
0.458 | D0K8KX |  |
0.254 | ||
| ENC003770 |  |
0.458 | D04AIT |  |
0.239 | ||
| ENC005226 |  |
0.455 | D01XDL |  |
0.234 | ||
| ENC000911 |  |
0.443 | D0Z2LG |  |
0.230 | ||
| ENC000947 |  |
0.443 | D09LBS |  |
0.230 | ||
| ENC000094 |  |
0.434 | D0C9XJ |  |
0.230 | ||
| ENC005223 |  |
0.425 | D08FPM |  |
0.230 | ||
| ENC005390 |  |
0.425 | D07VLY |  |
0.230 | ||
| ENC002596 |  |
0.425 | D01XWG |  |
0.227 | ||
| ENC002039 |  |
0.423 | D0N1FS |  |
0.223 | ||