NPs Basic Information
|
Name |
Guignardone F
|
| Molecular Formula | C17H24O5 | |
| IUPAC Name* |
(1S,5R,8R,9S,13R)-8,13-dihydroxy-4,4,8-trimethyl-3,15-dioxatetracyclo[11.2.1.02,11.05,9]hexadec-2(11)-en-12-one
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|
| SMILES |
C[C@]1(CC[C@@H]2[C@@H]1CC3=C([C@@H]4C[C@](C3=O)(CO4)O)OC2(C)C)O
|
|
| InChI |
InChI=1S/C17H24O5/c1-15(2)10-4-5-16(3,19)11(10)6-9-13(22-15)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
|
|
| InChIKey |
XJXFAXABLHFWSI-PRNVEUERSA-N
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|
| Synonyms |
Guignardone F
|
|
| CAS | NA | |
| PubChem CID | 139585445 | |
| ChEMBL ID | NA |
*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: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.714 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.761 | MDCK Permeability: | 0.00001360 |
| Pgp-inhibitor: | 0.134 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.032 |
| 30% Bioavailability (F30%): | 0.031 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.548 | Plasma Protein Binding (PPB): | 72.26% |
| Volume Distribution (VD): | 1.249 | Fu: | 28.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.034 | CYP1A2-substrate: | 0.479 |
| CYP2C19-inhibitor: | 0.07 | CYP2C19-substrate: | 0.785 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.049 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.079 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.64 |
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ADMET: Excretion
| Clearance (CL): | 3.7 | Half-life (T1/2): | 0.268 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.734 |
| Drug-inuced Liver Injury (DILI): | 0.729 | AMES Toxicity: | 0.477 |
| Rat Oral Acute Toxicity: | 0.441 | Maximum Recommended Daily Dose: | 0.553 |
| Skin Sensitization: | 0.318 | Carcinogencity: | 0.646 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.088 |
| Respiratory Toxicity: | 0.383 |
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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 | ||
| ENC002720 |  |
0.622 | D0U3GL |  |
0.330 | ||
| ENC002719 |  |
0.595 | D0L2LS |  |
0.316 | ||
| ENC006127 |  |
0.595 | D0Q6NZ |  |
0.313 | ||
| ENC006129 |  |
0.544 | D0Z1XD |  |
0.301 | ||
| ENC003340 |  |
0.538 | D04GJN |  |
0.280 | ||
| ENC006126 |  |
0.523 | D06AEO |  |
0.272 | ||
| ENC003341 |  |
0.518 | D0C7JF |  |
0.271 | ||
| ENC002721 |  |
0.457 | D0G6AB |  |
0.271 | ||
| ENC003344 |  |
0.368 | D0P0HT |  |
0.269 | ||
| ENC005088 |  |
0.351 | D0I2SD |  |
0.267 | ||