NPs Basic Information
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Name |
(5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-en-1-yl]-5,6,7,8-tetrahydro-4H-chromen-4-one
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| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
(5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-enyl]-5,6,7,8-tetrahydrochromen-4-one
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| SMILES |
C/C=C/C1=CC(=O)C2=C(O1)C[C@H](C[C@H]2O)O
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| InChI |
InChI=1S/C12H14O4/c1-2-3-8-6-10(15)12-9(14)4-7(13)5-11(12)16-8/h2-3,6-7,9,13-14H,4-5H2,1H3/b3-2+/t7-,9+/m0/s1
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|
| InChIKey |
VDNSDCQYWIADNJ-CZQIOHHCSA-N
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|
| Synonyms |
(5R,7S)-5,7-dihydroxy-2-[(E)-prop-1-en-1-yl]- 5,6,7,8-tetrahydro-4H-chromen-4-one
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|
| CAS | NA | |
| PubChem CID | 156582519 | |
| 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: | 222.24 | ALogp: | 0.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.754 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.01 | MDCK Permeability: | 0.00001370 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.995 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.975 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.243 | Plasma Protein Binding (PPB): | 71.76% |
| Volume Distribution (VD): | 1.097 | Fu: | 38.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.126 | CYP1A2-substrate: | 0.562 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.803 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.748 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.656 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.229 |
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ADMET: Excretion
| Clearance (CL): | 6.168 | Half-life (T1/2): | 0.666 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.926 |
| Drug-inuced Liver Injury (DILI): | 0.58 | AMES Toxicity: | 0.057 |
| Rat Oral Acute Toxicity: | 0.221 | Maximum Recommended Daily Dose: | 0.988 |
| Skin Sensitization: | 0.739 | Carcinogencity: | 0.912 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.158 |
| Respiratory Toxicity: | 0.812 |
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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 | ||
| ENC004403 |  |
0.673 | D0CL9S |  |
0.200 | ||
| ENC004402 |  |
0.600 | D03TGJ |  |
0.195 | ||
| ENC004982 |  |
0.492 | D0YX4S |  |
0.192 | ||
| ENC001753 |  |
0.364 | D0EK1D |  |
0.190 | ||
| ENC006074 |  |
0.354 | D0G5CF |  |
0.189 | ||
| ENC003622 |  |
0.340 | D05BTM |  |
0.189 | ||
| ENC001843 |  |
0.327 | D08SVH |  |
0.189 | ||
| ENC003662 |  |
0.325 | D0T2PL |  |
0.189 | ||
| ENC003615 |  |
0.286 | D0R2KF |  |
0.188 | ||
| ENC002384 |  |
0.279 | D01QUS |  |
0.187 | ||