NPs Basic Information
|
Name |
(15S)-de-O-methyllasiodiplodin
|
| Molecular Formula | C17H26O4 | |
| IUPAC Name* |
propan-2-yl2-heptyl-4,6-dihydroxybenzoate
|
|
| SMILES |
CCCCCCCc1cc(O)cc(O)c1C(=O)OC(C)C
|
|
| InChI |
InChI=1S/C17H26O4/c1-4-5-6-7-8-9-13-10-14(18)11-15(19)16(13)17(20)21-12(2)3/h10-12,18-19H,4-9H2,1-3H3
|
|
| InChIKey |
YXKIXMKSFGVQRG-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 294.39 | ALogp: | 4.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.536 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.773 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.965 |
| 30% Bioavailability (F30%): | 0.904 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.557 | Plasma Protein Binding (PPB): | 98.23% |
| Volume Distribution (VD): | 1.264 | Fu: | 2.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.96 | CYP1A2-substrate: | 0.228 |
| CYP2C19-inhibitor: | 0.921 | CYP2C19-substrate: | 0.127 |
| CYP2C9-inhibitor: | 0.801 | CYP2C9-substrate: | 0.965 |
| CYP2D6-inhibitor: | 0.904 | CYP2D6-substrate: | 0.144 |
| CYP3A4-inhibitor: | 0.487 | CYP3A4-substrate: | 0.088 |
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ADMET: Excretion
| Clearance (CL): | 9.884 | Half-life (T1/2): | 0.73 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.033 |
| Drug-inuced Liver Injury (DILI): | 0.406 | AMES Toxicity: | 0.083 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.306 |
| Skin Sensitization: | 0.809 | Carcinogencity: | 0.045 |
| Eye Corrosion: | 0.159 | Eye Irritation: | 0.969 |
| Respiratory Toxicity: | 0.567 |
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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 | ||
| ENC004667 |  |
0.800 | D0O1UZ |  |
0.319 | ||
| ENC004666 |  |
0.758 | D04VKS |  |
0.296 | ||
| ENC004668 |  |
0.725 | D0H2YX |  |
0.284 | ||
| ENC004818 |  |
0.686 | D0U5CE |  |
0.283 | ||
| ENC003741 |  |
0.644 | D03LGG |  |
0.283 | ||
| ENC004669 |  |
0.644 | D0P1FO |  |
0.274 | ||
| ENC004673 |  |
0.623 | D0L7AS |  |
0.272 | ||
| ENC004670 |  |
0.620 | D0G2KD |  |
0.266 | ||
| ENC003972 |  |
0.600 | D07UHS |  |
0.266 | ||
| ENC002935 |  |
0.556 | D0H2SY |  |
0.255 | ||