NPs Basic Information
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Name |
(1S*,2Z,3Z,3′S,6R*)-6,6′-dihydroxy-1′-methoxy-2-propylidene-3′,4’dihydro-2′H-spiro[cyclohexane-1,3′-cyclopenta[b]pyrrol]-3-ene-2′,5,5’(1′H)-trione
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| Molecular Formula | C16H15NO6 | |
| IUPAC Name* |
5',6-dihydroxy-1-methoxy-4'-prop-2-enylidenespiro[3a,4-dihydrocyclopenta[b]pyrrole-3,6'-cyclohex-2-ene]-1',2,5-trione
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| SMILES |
C=CC=C1C=CC(=O)C(O)C12C(=O)N(OC)C1=C(O)C(=O)CC12
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| InChI |
InChI=1S/C16H15NO6/c1-3-4-8-5-6-10(18)14(21)16(8)9-7-11(19)13(20)12(9)17(23-2)15(16)22/h3-6,9,14,20-21H,1,7H2,2H3/b8-4+/t9-,14+,16+/m1/s1
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| InChIKey |
RSLLCNQTBJHQOO-NPEIAZADSA-N
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| Synonyms |
NA
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| 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: | 317.3 | ALogp: | 0.3 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.778 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.836 | MDCK Permeability: | 0.00003690 |
| Pgp-inhibitor: | 0.917 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.151 | 20% Bioavailability (F20%): | 0.108 |
| 30% Bioavailability (F30%): | 0.413 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.582 | Plasma Protein Binding (PPB): | 67.99% |
| Volume Distribution (VD): | 0.256 | Fu: | 45.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.003 | CYP1A2-substrate: | 0.149 |
| CYP2C19-inhibitor: | 0.045 | CYP2C19-substrate: | 0.553 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.252 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.089 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.924 |
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ADMET: Excretion
| Clearance (CL): | 4.357 | Half-life (T1/2): | 0.283 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.934 | AMES Toxicity: | 0.174 |
| Rat Oral Acute Toxicity: | 0.357 | Maximum Recommended Daily Dose: | 0.066 |
| Skin Sensitization: | 0.356 | Carcinogencity: | 0.911 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.778 |
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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 | ||
 |
D0J4IX |  |
0.204 | ||||
|
D07MGA |  |
0.194 | ||||
|
D0X3FX |  |
0.193 | ||||
|
D0R9WP |  |
0.187 | ||||
|
D0H1AR |  |
0.187 | ||||
|
D08NQZ |  |
0.187 | ||||
|
D07JHH |  |
0.184 | ||||
|
D0R6RC |  |
0.184 | ||||
|
D0YX4S |  |
0.183 | ||||
|
D08LTU |  |
0.183 | ||||