NPs Basic Information
|
Name |
Rhizopycnolide B
|
| Molecular Formula | C19H20O9 | |
| IUPAC Name* |
(1S,3S,3'R,4S)-1,3',7-trihydroxy-3,9-dimethoxy-1-methylspiro[2,3-dihydrobenzo[c]chromene-4,5'-oxolane]-2',6-dione
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|
| SMILES |
C[C@@]1(C[C@@H]([C@@]2(C[C@H](C(=O)O2)O)C3=C1C4=C(C(=CC(=C4)OC)O)C(=O)O3)OC)O
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|
| InChI |
InChI=1S/C19H20O9/c1-18(24)7-12(26-3)19(6-11(21)16(22)28-19)15-14(18)9-4-8(25-2)5-10(20)13(9)17(23)27-15/h4-5,11-12,20-21,24H,6-7H2,1-3H3/t11-,12+,18+,19+/m1/s1
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|
| InChIKey |
DXDVGVFRBGQXNB-GOCROKSSSA-N
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|
| Synonyms |
Rhizopycnolide B; CHEMBL3917743
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|
| CAS | NA | |
| PubChem CID | 134142811 | |
| ChEMBL ID | CHEMBL3917743 |
*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: | 392.4 | ALogp: | 0.1 |
| HBD: | 3 | HBA: | 9 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 132.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 28 | QED Weighted: | 0.64 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.643 | MDCK Permeability: | 0.00001070 |
| Pgp-inhibitor: | 0.092 | Pgp-substrate: | 0.998 |
| Human Intestinal Absorption (HIA): | 0.129 | 20% Bioavailability (F20%): | 0.429 |
| 30% Bioavailability (F30%): | 0.946 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.176 | Plasma Protein Binding (PPB): | 63.32% |
| Volume Distribution (VD): | 1.215 | Fu: | 28.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.982 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.627 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.1 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.2 |
| CYP3A4-inhibitor: | 0.07 | CYP3A4-substrate: | 0.15 |
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ADMET: Excretion
| Clearance (CL): | 6.283 | Half-life (T1/2): | 0.693 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.642 |
| Drug-inuced Liver Injury (DILI): | 0.911 | AMES Toxicity: | 0.372 |
| Rat Oral Acute Toxicity: | 0.845 | Maximum Recommended Daily Dose: | 0.915 |
| Skin Sensitization: | 0.825 | Carcinogencity: | 0.366 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.078 |
| Respiratory Toxicity: | 0.981 |
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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 | ||
 |
D0G4KG |  |
0.252 | ||||
|
D06GCK |  |
0.250 | ||||
|
D0C1SF |  |
0.248 | ||||
|
D0D4HN |  |
0.238 | ||||
|
D01XWG |  |
0.234 | ||||
|
D07MGA |  |
0.234 | ||||
|
D0H0SJ |  |
0.234 | ||||
|
D0R6RC |  |
0.227 | ||||
|
D0Q0PR |  |
0.226 | ||||
|
D0C9XJ |  |
0.221 | ||||