NPs Basic Information
|
Name |
(6S,7R,8R)-theissenone
|
| Molecular Formula | C13H14O7 | |
| IUPAC Name* |
3,7-dihydroxy-1a,7a-bis(hydroxymethyl)-5-methoxy-7H-naphtho[2,3-b]oxiren-2-one
|
|
| SMILES |
COc1cc(O)c2c(c1)C(O)C1(CO)OC1(CO)C2=O
|
|
| InChI |
InChI=1S/C13H14O7/c1-19-6-2-7-9(8(16)3-6)11(18)13(5-15)12(4-14,20-13)10(7)17/h2-3,10,14-17H,4-5H2,1H3/t10-,12?,13?/m0/s1
|
|
| InChIKey |
KLXFDQUURCMAGE-PKSQDBQZSA-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: | 282.25 | ALogp: | -0.9 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.557 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.643 | MDCK Permeability: | 0.00002410 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.354 |
| Human Intestinal Absorption (HIA): | 0.654 | 20% Bioavailability (F20%): | 0.567 |
| 30% Bioavailability (F30%): | 0.854 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.391 | Plasma Protein Binding (PPB): | 43.55% |
| Volume Distribution (VD): | 0.82 | Fu: | 52.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.818 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.847 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.222 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.275 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.555 |
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ADMET: Excretion
| Clearance (CL): | 5.308 | Half-life (T1/2): | 0.447 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.256 |
| Drug-inuced Liver Injury (DILI): | 0.52 | AMES Toxicity: | 0.483 |
| Rat Oral Acute Toxicity: | 0.756 | Maximum Recommended Daily Dose: | 0.059 |
| Skin Sensitization: | 0.307 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.025 |
| Respiratory Toxicity: | 0.686 |
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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 | ||
 |
D07MGA |  |
0.264 | ||||
|
D0AZ8C |  |
0.226 | ||||
|
D0Q3VE |  |
0.221 | ||||
|
D04UTT |  |
0.211 | ||||
|
D0YH0N |  |
0.209 | ||||
|
D0Q1IT |  |
0.204 | ||||
|
D04KJO |  |
0.204 | ||||
|
D0D1DI |  |
0.204 | ||||
|
D0I9HF |  |
0.203 | ||||
|
D05CKR |  |
0.200 | ||||