NPs Basic Information
|
Name |
(1S,3S)-Austrocortirubin
|
| Molecular Formula | C16H16O7 | |
| IUPAC Name* |
(1S,3S)-1,3,5,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
|
|
| SMILES |
C[C@]1(C[C@@H](C2=C(C1)C(=O)C3=C(C2=O)C(=CC(=C3O)OC)O)O)O
|
|
| InChI |
InChI=1S/C16H16O7/c1-16(22)4-6-10(8(18)5-16)15(21)11-7(17)3-9(23-2)14(20)12(11)13(6)19/h3,8,17-18,20,22H,4-5H2,1-2H3/t8-,16-/m0/s1
|
|
| InChIKey |
DGBJOTSGQUQQJO-PWJLMRLQSA-N
|
|
| Synonyms |
(1S,3S)-Austrocortirubin; CHEMBL2207692
|
|
| CAS | NA | |
| PubChem CID | 137630424 | |
| ChEMBL ID | CHEMBL2207692 |
*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: | 320.29 | ALogp: | 0.9 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 124.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.571 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.315 | MDCK Permeability: | 0.00000577 |
| Pgp-inhibitor: | 0.029 | Pgp-substrate: | 0.225 |
| Human Intestinal Absorption (HIA): | 0.235 | 20% Bioavailability (F20%): | 0.128 |
| 30% Bioavailability (F30%): | 0.445 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 94.23% |
| Volume Distribution (VD): | 1.114 | Fu: | 10.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.572 | CYP1A2-substrate: | 0.933 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.233 | CYP2C9-substrate: | 0.492 |
| CYP2D6-inhibitor: | 0.059 | CYP2D6-substrate: | 0.184 |
| CYP3A4-inhibitor: | 0.117 | CYP3A4-substrate: | 0.107 |
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ADMET: Excretion
| Clearance (CL): | 13.18 | Half-life (T1/2): | 0.673 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.071 |
| Drug-inuced Liver Injury (DILI): | 0.853 | AMES Toxicity: | 0.57 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.397 |
| Skin Sensitization: | 0.873 | Carcinogencity: | 0.045 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.445 |
| Respiratory Toxicity: | 0.748 |
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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 | ||
| ENC003511 |  |
0.694 | D01XWG |  |
0.333 | ||
| ENC005550 |  |
0.605 | D07VLY |  |
0.325 | ||
| ENC004459 |  |
0.577 | D0C9XJ |  |
0.325 | ||
| ENC002036 |  |
0.544 | D01XDL |  |
0.303 | ||
| ENC003228 |  |
0.523 | D07MGA |  |
0.298 | ||
| ENC006089 |  |
0.506 | D0T5XN |  |
0.279 | ||
| ENC004679 |  |
0.488 | D0T8EH |  |
0.274 | ||
| ENC003587 |  |
0.488 | D0J4IX |  |
0.268 | ||
| ENC005551 |  |
0.487 | D08NQZ |  |
0.261 | ||
| ENC000706 |  |
0.475 | D0R9WP |  |
0.261 | ||