NPs Basic Information
|
Name |
Halorosellinia A
|
| Molecular Formula | C16H20O8 | |
| IUPAC Name* |
(1S,2R,3S,4aS,9aR,10S)-1,2,3,5,8,10-hexahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
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|
| SMILES |
C[C@@]1(C[C@H]2[C@H]([C@@H]([C@H]1O)O)C(=O)C3=C([C@H]2O)C(=C(C=C3O)OC)O)O
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|
| InChI |
InChI=1S/C16H20O8/c1-16(23)4-5-8(14(21)15(16)22)13(20)9-6(17)3-7(24-2)12(19)10(9)11(5)18/h3,5,8,11,14-15,17-19,21-23H,4H2,1-2H3/t5-,8-,11-,14-,15+,16-/m0/s1
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|
| InChIKey |
BECCUNGYVJUQCO-CCAKZRNXSA-N
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|
| Synonyms |
Halorosellinia A
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|
| CAS | NA | |
| PubChem CID | 24778338 | |
| 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: | 340.32 | ALogp: | -0.9 |
| HBD: | 6 | HBA: | 8 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 148.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.388 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.983 | MDCK Permeability: | 0.00000336 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.984 |
| Human Intestinal Absorption (HIA): | 0.841 | 20% Bioavailability (F20%): | 0.203 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.194 | Plasma Protein Binding (PPB): | 41.74% |
| Volume Distribution (VD): | 1.394 | Fu: | 37.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.087 |
| CYP2C19-inhibitor: | 0.007 | CYP2C19-substrate: | 0.442 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.28 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.147 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.096 |
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ADMET: Excretion
| Clearance (CL): | 1.841 | Half-life (T1/2): | 0.486 |
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ADMET: Toxicity
| hERG Blockers: | 0.074 | Human Hepatotoxicity (H-HT): | 0.111 |
| Drug-inuced Liver Injury (DILI): | 0.623 | AMES Toxicity: | 0.205 |
| Rat Oral Acute Toxicity: | 0.052 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.409 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.102 |
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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 | ||
| ENC002522 |  |
1.000 | D0C9XJ |  |
0.280 | ||
| ENC005224 |  |
0.699 | D07VLY |  |
0.280 | ||
| ENC006090 |  |
0.605 | D01XWG |  |
0.277 | ||
| ENC002510 |  |
0.500 | D0S0LZ |  |
0.267 | ||
| ENC002597 |  |
0.476 | D0R9WP |  |
0.267 | ||
| ENC002898 |  |
0.452 | D0I9HF |  |
0.266 | ||
| ENC005502 |  |
0.447 | D07MGA |  |
0.265 | ||
| ENC002598 |  |
0.442 | D0J2NK |  |
0.263 | ||
| ENC002081 |  |
0.435 | D0J4IX |  |
0.263 | ||
| ENC003445 |  |
0.427 | D0AZ8C |  |
0.258 | ||