NPs Basic Information
|
Name |
speramide A
|
| Molecular Formula | C26H29N3O4 | |
| IUPAC Name* |
3-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione
|
|
| SMILES |
CC1(C)C=Cc2c(ccc3c2N=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1
|
|
| InChI |
InChI=1S/C26H29N3O4/c1-22(2)10-8-14-16(33-22)7-6-15-18(14)27-19-23(3,4)17-12-24-9-5-11-29(24)21(31)25(17,28-20(24)30)13-26(15,19)32/h6-8,10,17,32H,5,9,11-13H2,1-4H3,(H,28,30)/t17-,24-,25-,26+/m0/s1
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|
| InChIKey |
PYHKDROAWLAEDE-VKAHWXPLSA-N
|
|
| 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: | 447.54 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.2 | Aromatic Rings: | 8 |
| Heavy Atoms: | 33 | QED Weighted: | 0.636 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.068 | MDCK Permeability: | 0.00002200 |
| Pgp-inhibitor: | 0.983 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.373 | 20% Bioavailability (F20%): | 0.081 |
| 30% Bioavailability (F30%): | 0.309 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.9 | Plasma Protein Binding (PPB): | 77.97% |
| Volume Distribution (VD): | 1.57 | Fu: | 22.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.719 |
| CYP2C19-inhibitor: | 0.353 | CYP2C19-substrate: | 0.927 |
| CYP2C9-inhibitor: | 0.597 | CYP2C9-substrate: | 0.348 |
| CYP2D6-inhibitor: | 0.295 | CYP2D6-substrate: | 0.126 |
| CYP3A4-inhibitor: | 0.91 | CYP3A4-substrate: | 0.938 |
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ADMET: Excretion
| Clearance (CL): | 1.302 | Half-life (T1/2): | 0.111 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.908 |
| Drug-inuced Liver Injury (DILI): | 0.869 | AMES Toxicity: | 0.702 |
| Rat Oral Acute Toxicity: | 0.934 | Maximum Recommended Daily Dose: | 0.889 |
| Skin Sensitization: | 0.022 | Carcinogencity: | 0.978 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.005 |
| Respiratory Toxicity: | 0.848 |
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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 | ||
| ENC004943 |  |
0.771 | D0P0HT |  |
0.215 | ||
| ENC002534 |  |
0.688 | D0V4WD |  |
0.215 | ||
| ENC002366 |  |
0.688 | D06YFA |  |
0.213 | ||
| ENC002536 |  |
0.688 | D0C7JF |  |
0.213 | ||
| ENC004944 |  |
0.605 | D08UGJ |  |
0.212 | ||
| ENC004945 |  |
0.605 | D06HBQ |  |
0.211 | ||
| ENC002052 |  |
0.603 | D05AFR |  |
0.211 | ||
| ENC002538 |  |
0.593 | D06XZW |  |
0.211 | ||
| ENC004948 |  |
0.586 | D0N0RU |  |
0.209 | ||
| ENC002704 |  |
0.586 | D02JNM |  |
0.208 | ||