NPs Basic Information
|
Name |
nigrosporanene A
|
| Molecular Formula | C14H22O4 | |
| IUPAC Name* |
1-(5,6-dihydroxy-2-pent-1-enylcyclohex-3-en-1-yl)-2-hydroxypropan-1-one
|
|
| SMILES |
CCCC=CC1C=CC(O)C(O)C1C(=O)C(C)O
|
|
| InChI |
InChI=1S/C14H22O4/c1-3-4-5-6-10-7-8-11(16)14(18)12(10)13(17)9(2)15/h5-12,14-16,18H,3-4H2,1-2H3/b6-5+/t9?,10-,11+,12+,14-/m0/s1
|
|
| InChIKey |
NXOJQRKEZIOHMJ-LLKYYFRVSA-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: | 254.33 | ALogp: | 0.8 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.645 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.676 | MDCK Permeability: | 0.00086089 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.112 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.057 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.968 | Plasma Protein Binding (PPB): | 57.45% |
| Volume Distribution (VD): | 1.381 | Fu: | 48.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.362 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.415 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.778 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.18 |
| CYP3A4-inhibitor: | 0.046 | CYP3A4-substrate: | 0.106 |
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ADMET: Excretion
| Clearance (CL): | 1.644 | Half-life (T1/2): | 0.799 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.008 |
| Drug-inuced Liver Injury (DILI): | 0.901 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.237 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.054 | Carcinogencity: | 0.018 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.375 |
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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 | ||
 |
D0N3NO |  |
0.245 | ||||
|
D06FEA |  |
0.232 | ||||
|
D0Q2XF |  |
0.231 | ||||
|
D0V0IX |  |
0.229 | ||||
|
D0C6NM |  |
0.227 | ||||
|
D05ZTH |  |
0.224 | ||||
|
D0Q0EX |  |
0.224 | ||||
|
D09CZA |  |
0.220 | ||||
|
D0H2YX |  |
0.213 | ||||
|
D04RGA |  |
0.212 | ||||