NPs Basic Information
|
Name |
Nigrosirpexin A
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
(3R,3aR,4R,6S,6aS)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9-octahydro-1H-azuleno[4,5-c]furan-3,4-diol
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|
| SMILES |
C[C@H]1C[C@H]([C@@H]2[C@@H](OCC2=C3[C@H]1CC(C3)(C)C)O)O
|
|
| InChI |
InChI=1S/C15H24O3/c1-8-4-12(16)13-11(7-18-14(13)17)10-6-15(2,3)5-9(8)10/h8-9,12-14,16-17H,4-7H2,1-3H3/t8-,9-,12+,13+,14+/m0/s1
|
|
| InChIKey |
KVVXWIGSXBNYJY-PWHOCRISSA-N
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|
| Synonyms |
Nigrosirpexin A
|
|
| CAS | NA | |
| PubChem CID | 146682808 | |
| ChEMBL ID | NA |
*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: | 252.35 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.652 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.764 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.946 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.153 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.445 | Plasma Protein Binding (PPB): | 66.14% |
| Volume Distribution (VD): | 1.445 | Fu: | 34.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.238 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.826 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.256 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.342 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.256 |
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ADMET: Excretion
| Clearance (CL): | 7.309 | Half-life (T1/2): | 0.57 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.178 |
| Drug-inuced Liver Injury (DILI): | 0.759 | AMES Toxicity: | 0.222 |
| Rat Oral Acute Toxicity: | 0.228 | Maximum Recommended Daily Dose: | 0.807 |
| Skin Sensitization: | 0.24 | Carcinogencity: | 0.584 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.124 |
| 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 | ||
| ENC002457 |  |
0.426 | D08PIQ |  |
0.245 | ||
| ENC005663 |  |
0.384 | D0CZ1Q |  |
0.245 | ||
| ENC005462 |  |
0.342 | D04SFH |  |
0.245 | ||
| ENC003682 |  |
0.333 | D0Z1FX |  |
0.241 | ||
| ENC005967 |  |
0.324 | D0N6FH |  |
0.235 | ||
| ENC005460 |  |
0.312 | D0D2TN |  |
0.232 | ||
| ENC004783 |  |
0.295 | D0F1EX |  |
0.228 | ||
| ENC002058 |  |
0.288 | D03IKT |  |
0.228 | ||
| ENC001878 |  |
0.284 | D00GOS |  |
0.228 | ||
| ENC003185 |  |
0.280 | D02JNM |  |
0.224 | ||