NPs Basic Information
|
Name |
herbaridine B
|
| Molecular Formula | C17H20O6 | |
| IUPAC Name* |
3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
|
|
| SMILES |
COc1cc(OC)c2c(c1)C(=O)C1CC(C)(OC)OCC1C2=O
|
|
| InChI |
InChI=1S/C17H20O6/c1-17(22-4)7-11-12(8-23-17)16(19)14-10(15(11)18)5-9(20-2)6-13(14)21-3/h5-6,11-12H,7-8H2,1-4H3/t11-,12-,17+/m0/s1
|
|
| InChIKey |
XWDPPCCHTXTSRZ-NVGCLXPQSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 320.34 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.853 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.772 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0.099 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.055 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.031 | Plasma Protein Binding (PPB): | 94.46% |
| Volume Distribution (VD): | 0.539 | Fu: | 7.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.694 | CYP1A2-substrate: | 0.981 |
| CYP2C19-inhibitor: | 0.042 | CYP2C19-substrate: | 0.872 |
| CYP2C9-inhibitor: | 0.16 | CYP2C9-substrate: | 0.723 |
| CYP2D6-inhibitor: | 0.239 | CYP2D6-substrate: | 0.809 |
| CYP3A4-inhibitor: | 0.138 | CYP3A4-substrate: | 0.57 |
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ADMET: Excretion
| Clearance (CL): | 14.211 | Half-life (T1/2): | 0.829 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.343 |
| Drug-inuced Liver Injury (DILI): | 0.127 | AMES Toxicity: | 0.377 |
| Rat Oral Acute Toxicity: | 0.156 | Maximum Recommended Daily Dose: | 0.056 |
| Skin Sensitization: | 0.913 | Carcinogencity: | 0.103 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.115 |
| Respiratory Toxicity: | 0.293 |
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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 | ||
| ENC003044 |  |
0.556 | D0C1SF |  |
0.347 | ||
| ENC004264 |  |
0.467 | D02LZB |  |
0.290 | ||
| ENC002708 |  |
0.465 | D09DHY |  |
0.288 | ||
| ENC001504 |  |
0.464 | D0F7CS |  |
0.272 | ||
| ENC002478 |  |
0.432 | D09PJX |  |
0.270 | ||
| ENC002579 |  |
0.432 | D04TDQ |  |
0.265 | ||
| ENC002709 |  |
0.430 | D0D4HN |  |
0.265 | ||
| ENC006067 |  |
0.407 | D0L1JW |  |
0.254 | ||
| ENC003227 |  |
0.400 | D01FFA |  |
0.245 | ||
| ENC003953 |  |
0.379 | D06GCK |  |
0.245 | ||