NPs Basic Information
|
Name |
altenuene-5′-acetoxy ester
|
| Molecular Formula | C17H18O7 | |
| IUPAC Name* |
(3,7-dihydroxy-9-methoxy-4a-methyl-6-oxo-3,4-dihydro-2H-benzo[c]chromen-2-yl)acetate
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|
| SMILES |
COc1cc(O)c2c(c1)C1=CC(OC(C)=O)C(O)CC1(C)OC2=O
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|
| InChI |
InChI=1S/C17H18O7/c1-8(18)23-14-6-11-10-4-9(22-3)5-12(19)15(10)16(21)24-17(11,2)7-13(14)20/h4-6,13-14,19-20H,7H2,1-3H3/t13-,14-,17-/m0/s1
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|
| InChIKey |
KDFOBGDNUMYZQG-ZQIUZPCESA-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: | 334.32 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.797 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.882 | MDCK Permeability: | 0.00002630 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.795 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.924 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.931 | Plasma Protein Binding (PPB): | 72.33% |
| Volume Distribution (VD): | 0.991 | Fu: | 30.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.351 | CYP1A2-substrate: | 0.392 |
| CYP2C19-inhibitor: | 0.054 | CYP2C19-substrate: | 0.537 |
| CYP2C9-inhibitor: | 0.057 | CYP2C9-substrate: | 0.673 |
| CYP2D6-inhibitor: | 0.31 | CYP2D6-substrate: | 0.311 |
| CYP3A4-inhibitor: | 0.778 | CYP3A4-substrate: | 0.287 |
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ADMET: Excretion
| Clearance (CL): | 9.737 | Half-life (T1/2): | 0.745 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.213 |
| Drug-inuced Liver Injury (DILI): | 0.391 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.069 | Maximum Recommended Daily Dose: | 0.788 |
| Skin Sensitization: | 0.084 | Carcinogencity: | 0.452 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.026 |
| Respiratory Toxicity: | 0.359 |
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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 | ||
| ENC003769 |  |
1.000 | D07MGA |  |
0.260 | ||
| ENC003686 |  |
1.000 | D0J5TS |  |
0.255 | ||
| ENC003974 |  |
1.000 | D01XWG |  |
0.254 | ||
| ENC006071 |  |
0.812 | D0H0SJ |  |
0.242 | ||
| ENC003805 |  |
0.806 | D09DHY |  |
0.239 | ||
| ENC003610 |  |
0.806 | D0C1SF |  |
0.238 | ||
| ENC004819 |  |
0.718 | D0FX2Q |  |
0.238 | ||
| ENC004851 |  |
0.718 | D0OB1J |  |
0.237 | ||
| ENC002647 |  |
0.718 | D0T6WT |  |
0.237 | ||
| ENC002173 |  |
0.718 | D07VLY |  |
0.230 | ||