NPs Basic Information
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Name |
(2S,2′R,3R,3′E,4E,8E)-1-O-D-glucopyranosyl-2-N-(2′-hydroxy-3′-octadecenoyl)-3-hydroxy-9-methyl-4, 8-sphingadienine
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| Molecular Formula | C43H79NO9 | |
| IUPAC Name* |
2-hydroxy-N-[3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadec-3-enamide
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| SMILES |
CCCCCCCCCCCCCCC=CC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC=C(C)CCCCCCCCC
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| InChI |
InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-11-9-7-5-2/h26-27,29-31,35-41,43,45-50H,4-25,28,32-33H2,1-3H3,(H,44,51)/b30-27+,31-26+,34-29+/t35?,36-,37-,38?,39?,40?,41?,43?/m1/s1
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| InChIKey |
QSPMXWIFLDIBGD-RFBPLFMSSA-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: | 754.1 | ALogp: | 7.1 |
| HBD: | 7 | HBA: | 9 |
| Rotatable Bonds: | 33 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 168.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 53 | QED Weighted: | 0.027 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.392 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.024 |
| Human Intestinal Absorption (HIA): | 0.715 | 20% Bioavailability (F20%): | 0.987 |
| 30% Bioavailability (F30%): | 0.936 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.014 | Plasma Protein Binding (PPB): | 97.51% |
| Volume Distribution (VD): | 0.98 | Fu: | 2.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.109 |
| CYP2C19-inhibitor: | 0.199 | CYP2C19-substrate: | 0.044 |
| CYP2C9-inhibitor: | 0.151 | CYP2C9-substrate: | 0.994 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.015 |
| CYP3A4-inhibitor: | 0.242 | CYP3A4-substrate: | 0.012 |
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ADMET: Excretion
| Clearance (CL): | 1.583 | Half-life (T1/2): | 0.027 |
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ADMET: Toxicity
| hERG Blockers: | 0.157 | Human Hepatotoxicity (H-HT): | 0.034 |
| Drug-inuced Liver Injury (DILI): | 0.019 | AMES Toxicity: | 0.155 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.003 |
| Skin Sensitization: | 0.93 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.108 |
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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 | ||
 |
D00STJ |  |
0.445 | ||||
|
D06KDP |  |
0.382 | ||||
|
D00AOJ |  |
0.367 | ||||
|
D01NTX |  |
0.352 | ||||
|
D0Z1QC |  |
0.352 | ||||
|
D0O1PH |  |
0.327 | ||||
|
D07ILQ |  |
0.323 | ||||
|
D0T9TJ |  |
0.314 | ||||
|
D00FGR |  |
0.287 | ||||
|
D03JSJ |  |
0.276 | ||||