NPs Basic Information
|
Name |
Rhizopycnin B
|
| Molecular Formula | C16H15NO7 | |
| IUPAC Name* |
(1R)-2-amino-1,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromene-4,6-dione
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|
| SMILES |
C[C@]1(C2=C(C(=O)C(=C1N)OC)OC(=O)C3=C2C=C(C=C3O)OC)O
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|
| InChI |
InChI=1S/C16H15NO7/c1-16(21)10-7-4-6(22-2)5-8(18)9(7)15(20)24-12(10)11(19)13(23-3)14(16)17/h4-5,18,21H,17H2,1-3H3/t16-/m1/s1
|
|
| InChIKey |
ILXPBVLQPLSZQZ-MRXNPFEDSA-N
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|
| Synonyms |
Rhizopycnin B; CHEMBL3953782
|
|
| CAS | NA | |
| PubChem CID | 134143819 | |
| ChEMBL ID | CHEMBL3953782 |
*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: | 333.29 | ALogp: | 0.4 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 128.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.745 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.47 | MDCK Permeability: | 0.00000651 |
| Pgp-inhibitor: | 0.17 | Pgp-substrate: | 0.896 |
| Human Intestinal Absorption (HIA): | 0.557 | 20% Bioavailability (F20%): | 0.03 |
| 30% Bioavailability (F30%): | 0.934 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.063 | Plasma Protein Binding (PPB): | 83.74% |
| Volume Distribution (VD): | 1.033 | Fu: | 12.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.671 | CYP1A2-substrate: | 0.88 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.324 |
| CYP2C9-inhibitor: | 0.114 | CYP2C9-substrate: | 0.234 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.239 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.281 |
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ADMET: Excretion
| Clearance (CL): | 1.821 | Half-life (T1/2): | 0.64 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.286 |
| Drug-inuced Liver Injury (DILI): | 0.971 | AMES Toxicity: | 0.208 |
| Rat Oral Acute Toxicity: | 0.129 | Maximum Recommended Daily Dose: | 0.072 |
| Skin Sensitization: | 0.397 | Carcinogencity: | 0.022 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.04 |
| Respiratory Toxicity: | 0.314 |
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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 | ||
| ENC002502 |  |
0.829 | D06GCK |  |
0.317 | ||
| ENC003115 |  |
0.703 | D0G4KG |  |
0.286 | ||
| ENC003468 |  |
0.689 | D0K8KX |  |
0.253 | ||
| ENC002938 |  |
0.616 | D0C1SF |  |
0.252 | ||
| ENC003829 |  |
0.580 | D02PMO |  |
0.240 | ||
| ENC005093 |  |
0.518 | D0Z4XW |  |
0.238 | ||
| ENC002134 |  |
0.512 | D04AIT |  |
0.232 | ||
| ENC002633 |  |
0.506 | D0B0AX |  |
0.231 | ||
| ENC003472 |  |
0.500 | D0Y7TS |  |
0.230 | ||
| ENC001631 |  |
0.494 | D0R6RC |  |
0.230 | ||