NPs Basic Information
|
Name |
Hypoxylonol C
|
| Molecular Formula | C20H16O5 | |
| IUPAC Name* |
(11R,17S,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
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|
| SMILES |
C1[C@@H](C2=C(C=CC3=C2C(=C4[C@@H]3CC(=O)C5=C4C=CC=C5O)[C@H]1O)O)O
|
|
| InChI |
InChI=1S/C20H16O5/c21-11-3-1-2-9-16-10(6-13(23)17(9)11)8-4-5-12(22)19-14(24)7-15(25)20(16)18(8)19/h1-5,10,14-15,21-22,24-25H,6-7H2/t10-,14+,15+/m1/s1
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|
| InChIKey |
PBYZCDIEUANPBF-ONERCXAPSA-N
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|
| Synonyms |
Hypoxylonol C; CHEMBL1950968
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|
| CAS | NA | |
| PubChem CID | 57333865 | |
| ChEMBL ID | CHEMBL1950968 |
*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: | 336.3 | ALogp: | 1.0 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 25 | QED Weighted: | 0.592 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.989 | MDCK Permeability: | 0.00000847 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.995 |
| Human Intestinal Absorption (HIA): | 0.178 | 20% Bioavailability (F20%): | 0.626 |
| 30% Bioavailability (F30%): | 0.839 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.043 | Plasma Protein Binding (PPB): | 93.74% |
| Volume Distribution (VD): | 0.876 | Fu: | 7.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.08 | CYP1A2-substrate: | 0.87 |
| CYP2C19-inhibitor: | 0.307 | CYP2C19-substrate: | 0.814 |
| CYP2C9-inhibitor: | 0.651 | CYP2C9-substrate: | 0.963 |
| CYP2D6-inhibitor: | 0.103 | CYP2D6-substrate: | 0.327 |
| CYP3A4-inhibitor: | 0.448 | CYP3A4-substrate: | 0.651 |
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ADMET: Excretion
| Clearance (CL): | 10.552 | Half-life (T1/2): | 0.111 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.188 |
| Drug-inuced Liver Injury (DILI): | 0.779 | AMES Toxicity: | 0.316 |
| Rat Oral Acute Toxicity: | 0.914 | Maximum Recommended Daily Dose: | 0.963 |
| Skin Sensitization: | 0.335 | Carcinogencity: | 0.79 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.112 |
| Respiratory Toxicity: | 0.788 |
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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 |  |
0.810 | D0H6QU |  |
0.337 | ||
| ENC002854 |  |
0.780 | D0H1AR |  |
0.305 | ||
| ENC004967 |  |
0.629 | D07MGA |  |
0.297 | ||
| ENC002122 |  |
0.522 | D0R9WP |  |
0.283 | ||
| ENC003961 |  |
0.522 | D08NQZ |  |
0.283 | ||
| ENC003960 |  |
0.489 | D0S0LZ |  |
0.283 | ||
| ENC005474 |  |
0.464 | D01XDL |  |
0.282 | ||
| ENC000987 |  |
0.464 | D08LTU |  |
0.276 | ||
| ENC003957 |  |
0.444 | D0K8KX |  |
0.275 | ||
| ENC003958 |  |
0.444 | D01XWG |  |
0.272 | ||