NPs Basic Information
|
Name |
Hyalodendriol B
|
| Molecular Formula | C15H16O7 | |
| IUPAC Name* |
1,3,4,7-tetrahydroxy-9-methoxy-1-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
|
|
| SMILES |
COc1cc(O)c2c(=O)oc3c(c2c1)C(C)(O)CC(O)C3O
|
|
| InChI |
InChI=1S/C15H16O7/c1-15(20)5-9(17)12(18)13-11(15)7-3-6(21-2)4-8(16)10(7)14(19)22-13/h3-4,9,12,16-18,20H,5H2,1-2H3/t9-,12+,15+/m1/s1
|
|
| InChIKey |
HZDGVMDHKWQPLJ-LYSGOOTNSA-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: | 308.29 | ALogp: | 0.5 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 120.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.618 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.467 | MDCK Permeability: | 0.00000870 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.913 |
| Human Intestinal Absorption (HIA): | 0.555 | 20% Bioavailability (F20%): | 0.035 |
| 30% Bioavailability (F30%): | 0.948 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.2 | Plasma Protein Binding (PPB): | 65.42% |
| Volume Distribution (VD): | 1.216 | Fu: | 24.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.085 | CYP1A2-substrate: | 0.769 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.626 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.833 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.241 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.083 |
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ADMET: Excretion
| Clearance (CL): | 3.448 | Half-life (T1/2): | 0.564 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.745 |
| Drug-inuced Liver Injury (DILI): | 0.932 | AMES Toxicity: | 0.071 |
| Rat Oral Acute Toxicity: | 0.121 | Maximum Recommended Daily Dose: | 0.124 |
| Skin Sensitization: | 0.198 | Carcinogencity: | 0.016 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.102 |
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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 | ||
| ENC005093 |  |
0.779 | D07MGA |  |
0.263 | ||
| ENC002938 |  |
0.592 | D04AIT |  |
0.245 | ||
| ENC002959 |  |
0.586 | D06GCK |  |
0.243 | ||
| ENC003829 |  |
0.577 | D0K8KX |  |
0.240 | ||
| ENC003469 |  |
0.552 | D0J4IX |  |
0.235 | ||
| ENC003464 |  |
0.552 | D0G4KG |  |
0.231 | ||
| ENC003468 |  |
0.519 | D04UTT |  |
0.223 | ||
| ENC003115 |  |
0.494 | D0R9WP |  |
0.222 | ||
| ENC003470 |  |
0.482 | D0I9HF |  |
0.221 | ||
| ENC002502 |  |
0.482 | D0H0SJ |  |
0.220 | ||