NPs Basic Information
|
Name |
guhypoxylonol A
|
| Molecular Formula | C21H18O6 | |
| IUPAC Name* |
7,10,15,18-tetrahydroxy-17-methoxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
|
|
| SMILES |
COC1CC(O)C2=C3c4cccc(O)c4C(=O)C(O)C3c3ccc(O)c1c32
|
|
| InChI |
InChI=1S/C21H18O6/c1-27-13-7-12(24)19-15-8-3-2-4-10(22)14(8)20(25)21(26)17(15)9-5-6-11(23)18(13)16(9)19/h2-6,12-13,17,21-24,26H,7H2,1H3/t12-,13-,17+,21-/m0/s1
|
|
| InChIKey |
QJKFXDTZJKIRLF-CPEWEICJSA-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: | 366.37 | ALogp: | 2.1 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 5 |
| Heavy Atoms: | 27 | QED Weighted: | 0.618 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.578 | MDCK Permeability: | 0.00000601 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.982 | 20% Bioavailability (F20%): | 0.499 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 99.17% |
| Volume Distribution (VD): | 0.425 | Fu: | 3.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.079 | CYP1A2-substrate: | 0.926 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.225 |
| CYP2C9-inhibitor: | 0.218 | CYP2C9-substrate: | 0.87 |
| CYP2D6-inhibitor: | 0.066 | CYP2D6-substrate: | 0.19 |
| CYP3A4-inhibitor: | 0.07 | CYP3A4-substrate: | 0.353 |
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ADMET: Excretion
| Clearance (CL): | 5.336 | Half-life (T1/2): | 0.204 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.104 |
| Drug-inuced Liver Injury (DILI): | 0.939 | AMES Toxicity: | 0.832 |
| Rat Oral Acute Toxicity: | 0.582 | Maximum Recommended Daily Dose: | 0.833 |
| Skin Sensitization: | 0.943 | Carcinogencity: | 0.117 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.762 |
| Respiratory Toxicity: | 0.277 |
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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 | ||
| ENC002855 |  |
0.741 | D0H1AR |  |
0.336 | ||
| ENC002854 |  |
0.641 | D0AZ8C |  |
0.321 | ||
| ENC002856 |  |
0.629 | D0R9WP |  |
0.314 | ||
| ENC003958 |  |
0.465 | D0H6QU |  |
0.307 | ||
| ENC003957 |  |
0.465 | D0S0LZ |  |
0.303 | ||
| ENC002122 |  |
0.422 | D01XDL |  |
0.301 | ||
| ENC003961 |  |
0.422 | D01XWG |  |
0.299 | ||
| ENC005474 |  |
0.413 | D0C9XJ |  |
0.293 | ||
| ENC000987 |  |
0.413 | D07VLY |  |
0.293 | ||
| ENC003960 |  |
0.408 | D08NQZ |  |
0.293 | ||