NPs Basic Information
|
Name |
(+)-Oxypenicinoline D
|
| Molecular Formula | C15H14N2O3 | |
| IUPAC Name* |
11-methoxy-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraene-2,16-dione
|
|
| SMILES |
COC12CCCN1C(=O)c1c2[nH]c2ccccc2c1=O
|
|
| InChI |
InChI=1S/C15H14N2O3/c1-20-15-7-4-8-17(15)14(19)11-12(18)9-5-2-3-6-10(9)16-13(11)15/h2-3,5-6H,4,7-8H2,1H3,(H,16,18)/t15-/m1/s1
|
|
| InChIKey |
STDMTBJIBUMAGF-OAHLLOKOSA-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: | 270.29 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 20 | QED Weighted: | 0.863 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.666 | MDCK Permeability: | 0.00001610 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.174 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.806 | Plasma Protein Binding (PPB): | 61.35% |
| Volume Distribution (VD): | 1.154 | Fu: | 38.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.718 | CYP1A2-substrate: | 0.923 |
| CYP2C19-inhibitor: | 0.393 | CYP2C19-substrate: | 0.85 |
| CYP2C9-inhibitor: | 0.451 | CYP2C9-substrate: | 0.814 |
| CYP2D6-inhibitor: | 0.182 | CYP2D6-substrate: | 0.571 |
| CYP3A4-inhibitor: | 0.673 | CYP3A4-substrate: | 0.859 |
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ADMET: Excretion
| Clearance (CL): | 2.766 | Half-life (T1/2): | 0.315 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.442 |
| Drug-inuced Liver Injury (DILI): | 0.895 | AMES Toxicity: | 0.135 |
| Rat Oral Acute Toxicity: | 0.889 | Maximum Recommended Daily Dose: | 0.132 |
| Skin Sensitization: | 0.795 | Carcinogencity: | 0.824 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.094 |
| Respiratory Toxicity: | 0.951 |
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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 | ||
 |
D0U7GP |  |
0.307 | ||||
|
D01JGV |  |
0.307 | ||||
|
D06GKN |  |
0.304 | ||||
|
D08VRO |  |
0.296 | ||||
|
D0H4JM |  |
0.294 | ||||
|
D0U7GK |  |
0.294 | ||||
|
D05MQK |  |
0.294 | ||||
|
D0Z9NZ |  |
0.291 | ||||
|
D08UGJ |  |
0.284 | ||||
|
D06BCB |  |
0.282 | ||||