NPs Basic Information
|
Name |
N-(2′-hydroxy-3′-octadecenoyl)-9-methyl-4,8-sphingadienin
|
| Molecular Formula | C37H69NO4 | |
| IUPAC Name* |
N-(1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl)-2-hydroxyoctadec-3-enamide
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|
| SMILES |
CCCCCCCCCCCCCCC=CC(O)C(=O)NC(CO)C(O)C=CCCC=C(C)CCCCCCCCC
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|
| InChI |
InChI=1S/C37H69NO4/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-11-9-7-5-2/h26-27,29-31,34-36,39-41H,4-25,28,32H2,1-3H3,(H,38,42)/b30-27+,31-26+,33-29+
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|
| InChIKey |
RJHACRNUPWKIQH-DNWZJMSYSA-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: | 591.96 | ALogp: | 9.3 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 30 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 89.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 42 | QED Weighted: | 0.043 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.12 | MDCK Permeability: | 0.00001150 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.046 | 20% Bioavailability (F20%): | 0.542 |
| 30% Bioavailability (F30%): | 0.966 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 99.10% |
| Volume Distribution (VD): | 0.662 | Fu: | 1.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.138 |
| CYP2C19-inhibitor: | 0.218 | CYP2C19-substrate: | 0.044 |
| CYP2C9-inhibitor: | 0.116 | CYP2C9-substrate: | 0.992 |
| CYP2D6-inhibitor: | 0.221 | CYP2D6-substrate: | 0.015 |
| CYP3A4-inhibitor: | 0.325 | CYP3A4-substrate: | 0.017 |
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ADMET: Excretion
| Clearance (CL): | 3.503 | Half-life (T1/2): | 0.04 |
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ADMET: Toxicity
| hERG Blockers: | 0.207 | Human Hepatotoxicity (H-HT): | 0.039 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.956 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.043 |
| Respiratory Toxicity: | 0.528 |
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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 | ||
 |
D00AOJ |  |
0.453 | ||||
|
D0O1PH |  |
0.402 | ||||
|
D07ILQ |  |
0.398 | ||||
|
D00STJ |  |
0.395 | ||||
|
D0Z1QC |  |
0.370 | ||||
|
D00FGR |  |
0.338 | ||||
|
D0T9TJ |  |
0.331 | ||||
|
D01NTX |  |
0.301 | ||||
|
D00MLW |  |
0.301 | ||||
|
D0O1TC |  |
0.300 | ||||