NPs Basic Information
|
Name |
Simplicildone G
|
| Molecular Formula | C24H26O7 | |
| IUPAC Name* |
3,9-dihydroxy-1,4,7-trimethyl-10-[[(1R,2R)-2-methyl-5-oxocyclopentyl]methoxymethyl]benzo[b][1,4]benzodioxepin-6-one
|
|
| SMILES |
C[C@@H]1CCC(=O)[C@H]1COCC2=C(C=C(C3=C2OC4=C(C(=C(C=C4C)O)C)OC3=O)C)O
|
|
| InChI |
InChI=1S/C24H26O7/c1-11-5-6-17(25)15(11)9-29-10-16-19(27)7-12(2)20-23(16)30-21-13(3)8-18(26)14(4)22(21)31-24(20)28/h7-8,11,15,26-27H,5-6,9-10H2,1-4H3/t11-,15+/m1/s1
|
|
| InChIKey |
TTWOOCZWNZORKF-ABAIWWIYSA-N
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|
| Synonyms |
Simplicildone G
|
|
| CAS | NA | |
| PubChem CID | 139590881 | |
| 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: | 426.5 | ALogp: | 3.6 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.525 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.01 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0.023 | Pgp-substrate: | 0.194 |
| Human Intestinal Absorption (HIA): | 0.039 | 20% Bioavailability (F20%): | 0.076 |
| 30% Bioavailability (F30%): | 0.029 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 99.65% |
| Volume Distribution (VD): | 0.442 | Fu: | 1.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.327 | CYP1A2-substrate: | 0.768 |
| CYP2C19-inhibitor: | 0.252 | CYP2C19-substrate: | 0.29 |
| CYP2C9-inhibitor: | 0.577 | CYP2C9-substrate: | 0.674 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.402 |
| CYP3A4-inhibitor: | 0.248 | CYP3A4-substrate: | 0.495 |
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ADMET: Excretion
| Clearance (CL): | 10.946 | Half-life (T1/2): | 0.656 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.335 | AMES Toxicity: | 0.07 |
| Rat Oral Acute Toxicity: | 0.967 | Maximum Recommended Daily Dose: | 0.912 |
| Skin Sensitization: | 0.724 | Carcinogencity: | 0.42 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.881 |
| Respiratory Toxicity: | 0.231 |
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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 | ||
| ENC003918 |  |
0.719 | D06XZW |  |
0.257 | ||
| ENC003845 |  |
0.685 | D02PMO |  |
0.230 | ||
| ENC002703 |  |
0.633 | D0Z4XW |  |
0.229 | ||
| ENC004136 |  |
0.593 | D0O1UZ |  |
0.223 | ||
| ENC002677 |  |
0.581 | D0FA2O |  |
0.222 | ||
| ENC003923 |  |
0.545 | D0O6KE |  |
0.219 | ||
| ENC003922 |  |
0.536 | D0FX2Q |  |
0.218 | ||
| ENC003921 |  |
0.536 | D07MGA |  |
0.217 | ||
| ENC004137 |  |
0.504 | D03RTK |  |
0.216 | ||
| ENC003314 |  |
0.495 | D04TDQ |  |
0.214 | ||