NPs Basic Information
|
Name |
spiropreussomerin A
|
| Molecular Formula | C20H14O5 | |
| IUPAC Name* |
(1'aR,7'R,7'aR)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-7,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-4',7'-diol
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|
| SMILES |
C1=CC2=C3C(=C1)OC4([C@H]5[C@H](O5)[C@@H](C6=C4C=C(C=C6)O)O)OC3=CC=C2
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|
| InChI |
InChI=1S/C20H14O5/c21-11-7-8-12-13(9-11)20(19-18(23-19)17(12)22)24-14-5-1-3-10-4-2-6-15(25-20)16(10)14/h1-9,17-19,21-22H/t17-,18-,19-/m1/s1
|
|
| InChIKey |
WVZWQAVVNMSFEX-GUDVDZBRSA-N
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|
| Synonyms |
spiropreussomerin A; CHEMBL1078032
|
|
| CAS | NA | |
| PubChem CID | 44479484 | |
| ChEMBL ID | CHEMBL1078032 |
*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: | 334.3 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.4 | Aromatic Rings: | 6 |
| Heavy Atoms: | 25 | QED Weighted: | 0.612 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.974 | MDCK Permeability: | 0.00001810 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.435 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.275 |
| 30% Bioavailability (F30%): | 0.199 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.165 | Plasma Protein Binding (PPB): | 97.11% |
| Volume Distribution (VD): | 0.671 | Fu: | 1.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.371 | CYP1A2-substrate: | 0.134 |
| CYP2C19-inhibitor: | 0.17 | CYP2C19-substrate: | 0.158 |
| CYP2C9-inhibitor: | 0.617 | CYP2C9-substrate: | 0.906 |
| CYP2D6-inhibitor: | 0.753 | CYP2D6-substrate: | 0.098 |
| CYP3A4-inhibitor: | 0.705 | CYP3A4-substrate: | 0.274 |
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ADMET: Excretion
| Clearance (CL): | 2.448 | Half-life (T1/2): | 0.461 |
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ADMET: Toxicity
| hERG Blockers: | 0.147 | Human Hepatotoxicity (H-HT): | 0.947 |
| Drug-inuced Liver Injury (DILI): | 0.907 | AMES Toxicity: | 0.975 |
| Rat Oral Acute Toxicity: | 0.336 | Maximum Recommended Daily Dose: | 0.496 |
| Skin Sensitization: | 0.81 | Carcinogencity: | 0.631 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.666 |
| Respiratory Toxicity: | 0.878 |
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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 | ||
| ENC003746 |  |
0.759 | D06TJJ |  |
0.355 | ||
| ENC002008 |  |
0.682 | D0H6TP |  |
0.258 | ||
| ENC005549 |  |
0.543 | D09NMD |  |
0.250 | ||
| ENC005722 |  |
0.543 | D0AZ8C |  |
0.248 | ||
| ENC001112 |  |
0.521 | D04VKS |  |
0.248 | ||
| ENC005582 |  |
0.521 | D02NTO |  |
0.248 | ||
| ENC002038 |  |
0.515 | D00JRA |  |
0.248 | ||
| ENC001999 |  |
0.480 | D08CCE |  |
0.243 | ||
| ENC005583 |  |
0.475 | D01JUF |  |
0.241 | ||
| ENC005524 |  |
0.475 | D08DFX |  |
0.240 | ||