NPs Basic Information
|
Name |
Abyssomycin Y
|
| Molecular Formula | C20H26O7 | |
| IUPAC Name* |
1-hydroxy-7-(1-hydroxyethyl)-3,12,14-trimethyl-5,16,17-trioxapentacyclo[7.6.2.112,15.06,10.06,10]octadec-8-ene-11,18-dione
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|
| SMILES |
CC1COC23C4=CC(C(C)O)C2(C1)OC(=O)C3C1(O)OC(C)(CC1C)C4=O
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|
| InChI |
InChI=1S/C20H26O7/c1-9-6-18-12(11(3)21)5-13-15(22)17(4)7-10(2)20(24,27-17)14(16(23)26-18)19(13,18)25-8-9/h5,9-12,14,21,24H,6-8H2,1-4H3/t9-,10+,11+,12-,14-,17-,18-,19-,20+/m0/s1
|
|
| InChIKey |
QOJUBHDLOQOSLS-LYVZBDEMSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 378.42 | ALogp: | 0.7 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.3 | Aromatic Rings: | 5 |
| Heavy Atoms: | 27 | QED Weighted: | 0.659 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.106 | MDCK Permeability: | 0.00001810 |
| Pgp-inhibitor: | 0.989 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.431 | 20% Bioavailability (F20%): | 0.091 |
| 30% Bioavailability (F30%): | 0.9 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.93 | Plasma Protein Binding (PPB): | 42.63% |
| Volume Distribution (VD): | 1.248 | Fu: | 50.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.961 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.893 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.048 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.235 |
| CYP3A4-inhibitor: | 0.05 | CYP3A4-substrate: | 0.738 |
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ADMET: Excretion
| Clearance (CL): | 12.681 | Half-life (T1/2): | 0.075 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.253 |
| Drug-inuced Liver Injury (DILI): | 0.684 | AMES Toxicity: | 0.259 |
| Rat Oral Acute Toxicity: | 0.993 | Maximum Recommended Daily Dose: | 0.864 |
| Skin Sensitization: | 0.525 | Carcinogencity: | 0.859 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.954 |
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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 | ||
| ENC002501 |  |
0.279 | D0G6AB |  |
0.250 | ||
| ENC005627 |  |
0.273 | D0P0HT |  |
0.229 | ||
| ENC003843 |  |
0.270 | D0I5DS |  |
0.227 | ||
| ENC005945 |  |
0.263 | D0C8HR |  |
0.226 | ||
| ENC003173 |  |
0.262 | D03HYX |  |
0.223 | ||
| ENC002532 |  |
0.262 | D0FL5V |  |
0.223 | ||
| ENC003689 |  |
0.261 | D07DVK |  |
0.223 | ||
| ENC004935 |  |
0.259 | D0IT2G |  |
0.223 | ||
| ENC003408 |  |
0.259 | D0CW1P |  |
0.223 | ||
| ENC001409 |  |
0.257 | D02JNM |  |
0.220 | ||