NPs Basic Information
|
Name |
Chaetominin B
|
| Molecular Formula | C13H22O4 | |
| IUPAC Name* |
(1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol
|
|
| SMILES |
CCC=CC=C(CO)[C@H]([C@@H]1CC[C@@H](O1)CO)O
|
|
| InChI |
InChI=1S/C13H22O4/c1-2-3-4-5-10(8-14)13(16)12-7-6-11(9-15)17-12/h3-5,11-16H,2,6-9H2,1H3/t11-,12+,13-/m1/s1
|
|
| InChIKey |
KFBPVJSAIYMEDN-FRRDWIJNSA-N
|
|
| Synonyms |
Chaetominin B
|
|
| CAS | NA | |
| PubChem CID | 146682830 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 242.31 | ALogp: | 0.7 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.612 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.663 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0.122 |
| Human Intestinal Absorption (HIA): | 0.187 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.293 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.32 | Plasma Protein Binding (PPB): | 56.53% |
| Volume Distribution (VD): | 0.948 | Fu: | 39.09% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.087 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.651 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.094 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.158 |
| CYP3A4-inhibitor: | 0.002 | CYP3A4-substrate: | 0.221 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.536 | Half-life (T1/2): | 0.813 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.571 |
| Drug-inuced Liver Injury (DILI): | 0.098 | AMES Toxicity: | 0.832 |
| Rat Oral Acute Toxicity: | 0.486 | Maximum Recommended Daily Dose: | 0.894 |
| Skin Sensitization: | 0.95 | Carcinogencity: | 0.737 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.884 |
| Respiratory Toxicity: | 0.858 |
——————————————————————————————————————————
*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 | ||
| ENC006057 |  |
0.348 | D0Z9QR |  |
0.219 | ||
| ENC006058 |  |
0.348 | D01JQJ |  |
0.213 | ||
| ENC005743 |  |
0.338 | D06FDR |  |
0.200 | ||
| ENC003778 |  |
0.333 | D0V0IX |  |
0.194 | ||
| ENC005742 |  |
0.313 | D06FEA |  |
0.184 | ||
| ENC001164 |  |
0.232 | D0HR8Z |  |
0.176 | ||
| ENC002574 |  |
0.225 | D0N3NO |  |
0.175 | ||
| ENC002569 |  |
0.218 | D04RGA |  |
0.172 | ||
| ENC005839 |  |
0.217 | D0Z4EI |  |
0.169 | ||
| ENC005819 |  |
0.217 | D05ZTH |  |
0.167 | ||