NPs Basic Information
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Name |
Shiraiachrome A
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| Molecular Formula | C30H26O10 | |
| IUPAC Name* |
16-acetyl-12,13,17-trihydroxy-7,9,14,20-tetramethoxy-17-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3,6,8,10,12,14,18(23),19-nonaene-5,21-dione
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| SMILES |
CC(=O)C1C2=C(C(=C(C3=CC(=C4C(=CC(=O)C5=C4C3=C2C6=C(C1(C)O)C=C(C(=O)C65)OC)OC)OC)O)O)OC
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| InChI |
InChI=1S/C30H26O10/c1-10(31)25-24-21-17-11(26(33)28(35)29(24)40-6)7-14(37-3)20-15(38-4)9-13(32)19(22(17)20)23-18(21)12(30(25,2)36)8-16(39-5)27(23)34/h7-9,23,25,33,35-36H,1-6H3
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| InChIKey |
LJZXESCNYAMPIB-UHFFFAOYSA-N
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| Synonyms |
Shiraiachrome A; 124709-39-3; 16-Acetyl-12,13,17-trihydroxy-7,9,14,20-tetramethoxy-17-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3,6,8,10,12,14,18(23),19-nonaene-5,21-dione; Shiraiachrome-A; Shiraiachrome B; Shiraiachrome-B; DTXSID80924912; 1H-Cyclohepta(ghi)perylene-5,12-dione, 1-acetyl-2,3-dihydro-2,6,11-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-, stereoisomer; 4-Acetyl-1,5,9-trihydroxy-3,7,11,12-tetramethoxy-5-methyl-5,8a-dihydro-2H-cyclohepta[ghi]perylene-2,8(4H)-dione
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| CAS | 124709-39-3 | |
| PubChem CID | 3081233 | |
| 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: | 546.5 | ALogp: | -1.6 |
| HBD: | 3 | HBA: | 10 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 149.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 40 | QED Weighted: | 0.429 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.109 | MDCK Permeability: | 0.00001210 |
| Pgp-inhibitor: | 0.899 | Pgp-substrate: | 0.85 |
| Human Intestinal Absorption (HIA): | 0.859 | 20% Bioavailability (F20%): | 0 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.031 | Plasma Protein Binding (PPB): | 70.14% |
| Volume Distribution (VD): | 1.095 | Fu: | 36.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.081 | CYP1A2-substrate: | 0.988 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.874 |
| CYP2C9-inhibitor: | 0.22 | CYP2C9-substrate: | 0.799 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.174 |
| CYP3A4-inhibitor: | 0.083 | CYP3A4-substrate: | 0.212 |
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ADMET: Excretion
| Clearance (CL): | 1.433 | Half-life (T1/2): | 0.247 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.082 |
| Drug-inuced Liver Injury (DILI): | 0.869 | AMES Toxicity: | 0.189 |
| Rat Oral Acute Toxicity: | 0.136 | Maximum Recommended Daily Dose: | 0.117 |
| Skin Sensitization: | 0.091 | Carcinogencity: | 0.008 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.172 |
| Respiratory Toxicity: | 0.081 |
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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 | ||
| ENC004029 |  |
0.554 | D09DHY |  |
0.324 | ||
| ENC001117 |  |
0.521 | D06GCK |  |
0.311 | ||
| ENC003190 |  |
0.510 | D02LZB |  |
0.298 | ||
| ENC001118 |  |
0.469 | D03RTK |  |
0.270 | ||
| ENC001454 |  |
0.456 | D01XWG |  |
0.263 | ||
| ENC000984 |  |
0.421 | D0C1SF |  |
0.263 | ||
| ENC003149 |  |
0.421 | D0V8HJ |  |
0.253 | ||
| ENC003048 |  |
0.413 | D0V6OA |  |
0.249 | ||
| ENC000970 |  |
0.399 | D01FFA |  |
0.247 | ||
| ENC001501 |  |
0.391 | D0C9XJ |  |
0.244 | ||