NPs Basic Information
|
Name |
Guignardone B
|
| Molecular Formula | C17H24O5 | |
| IUPAC Name* |
(1S,4R,7R,8S,12R)-12-hydroxy-7-(2-hydroxypropan-2-yl)-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
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|
| SMILES |
C[C@@]12CC[C@H]([C@@H]1CC3=C(O2)[C@@H]4C[C@](C3=O)(CO4)O)C(C)(C)O
|
|
| InChI |
InChI=1S/C17H24O5/c1-15(2,19)10-4-5-16(3)11(10)6-9-13(22-16)12-7-17(20,8-21-12)14(9)18/h10-12,19-20H,4-8H2,1-3H3/t10-,11+,12+,16-,17-/m1/s1
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|
| InChIKey |
PBDZWPWWXYHYII-PRNVEUERSA-N
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|
| Synonyms |
Guignardone B; CHEMBL3754295
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|
| CAS | NA | |
| PubChem CID | 50905843 | |
| ChEMBL ID | CHEMBL3754295 |
*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: | 308.4 | ALogp: | 0.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.772 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.811 | MDCK Permeability: | 0.00001230 |
| Pgp-inhibitor: | 0.1 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.102 |
| 30% Bioavailability (F30%): | 0.032 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.658 | Plasma Protein Binding (PPB): | 62.68% |
| Volume Distribution (VD): | 0.696 | Fu: | 31.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.377 |
| CYP2C19-inhibitor: | 0.047 | CYP2C19-substrate: | 0.782 |
| CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.044 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.084 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.598 |
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ADMET: Excretion
| Clearance (CL): | 3.352 | Half-life (T1/2): | 0.263 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.423 |
| Drug-inuced Liver Injury (DILI): | 0.806 | AMES Toxicity: | 0.424 |
| Rat Oral Acute Toxicity: | 0.207 | Maximum Recommended Daily Dose: | 0.462 |
| Skin Sensitization: | 0.302 | Carcinogencity: | 0.615 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.119 |
| Respiratory Toxicity: | 0.103 |
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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 | ||
| ENC006129 |  |
0.694 | D07QKN |  |
0.278 | ||
| ENC006127 |  |
0.686 | D0C7JF |  |
0.271 | ||
| ENC002719 |  |
0.686 | D0U3GL |  |
0.260 | ||
| ENC006126 |  |
0.675 | D0L2LS |  |
0.250 | ||
| ENC003657 |  |
0.622 | D0Q6NZ |  |
0.248 | ||
| ENC003341 |  |
0.593 | D0G6AB |  |
0.245 | ||
| ENC003609 |  |
0.545 | D0W3OS |  |
0.240 | ||
| ENC003340 |  |
0.538 | D0Z1XD |  |
0.235 | ||
| ENC002721 |  |
0.513 | D04GJN |  |
0.231 | ||
| ENC003344 |  |
0.434 | D0Q4SD |  |
0.231 | ||