NPs Basic Information
|
Name |
Diacetylgliocladic acid
|
| Molecular Formula | C18H26O6 | |
| IUPAC Name* |
(E)-2-(acetyloxymethyl)-3-[(1R,6R)-3-(acetyloxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid
|
|
| SMILES |
CC(C)[C@H]1CCC(=C[C@@H]1/C=C(\COC(=O)C)/C(=O)O)COC(=O)C
|
|
| InChI |
InChI=1S/C18H26O6/c1-11(2)17-6-5-14(9-23-12(3)19)7-15(17)8-16(18(21)22)10-24-13(4)20/h7-8,11,15,17H,5-6,9-10H2,1-4H3,(H,21,22)/b16-8+/t15-,17-/m1/s1
|
|
| InChIKey |
NJNIOSBNPSHVDM-KBAVJDLBSA-N
|
|
| Synonyms |
Diacetylgliocladic acid
|
|
| CAS | NA | |
| PubChem CID | 146682774 | |
| 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: | 338.4 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 89.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.434 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.058 | MDCK Permeability: | 0.00002550 |
| Pgp-inhibitor: | 0.173 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.089 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.97 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.641 | Plasma Protein Binding (PPB): | 75.47% |
| Volume Distribution (VD): | 0.425 | Fu: | 36.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.057 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.081 |
| CYP2C9-inhibitor: | 0.15 | CYP2C9-substrate: | 0.138 |
| CYP2D6-inhibitor: | 0.092 | CYP2D6-substrate: | 0.1 |
| CYP3A4-inhibitor: | 0.091 | CYP3A4-substrate: | 0.316 |
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ADMET: Excretion
| Clearance (CL): | 1.418 | Half-life (T1/2): | 0.886 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.915 |
| Drug-inuced Liver Injury (DILI): | 0.831 | AMES Toxicity: | 0.839 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.905 |
| Skin Sensitization: | 0.957 | Carcinogencity: | 0.752 |
| Eye Corrosion: | 0.931 | Eye Irritation: | 0.87 |
| Respiratory Toxicity: | 0.37 |
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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 | ||
| ENC003998 |  |
0.739 | D0Q6DX |  |
0.321 | ||
| ENC002569 |  |
0.514 | D08BDT |  |
0.256 | ||
| ENC003999 |  |
0.358 | D01ZEC |  |
0.248 | ||
| ENC003589 |  |
0.333 | D0G7KJ |  |
0.246 | ||
| ENC003754 |  |
0.326 | D01ZOG |  |
0.238 | ||
| ENC002578 |  |
0.326 | D0D1HA |  |
0.237 | ||
| ENC005933 |  |
0.321 | D02CNR |  |
0.237 | ||
| ENC004003 |  |
0.315 | D01PLN |  |
0.236 | ||
| ENC005782 |  |
0.308 | D0X4RS |  |
0.233 | ||
| ENC004919 |  |
0.306 | D02CJX |  |
0.230 | ||