NPs Basic Information
|
Name |
Colletotricone B
|
| Molecular Formula | C14H20O4 | |
| IUPAC Name* |
(4S,5R,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one
|
|
| SMILES |
CCC/C=C/[C@H]1C=CC(=O)[C@@H]([C@@H]1C(=O)C(C)O)O
|
|
| InChI |
InChI=1S/C14H20O4/c1-3-4-5-6-10-7-8-11(16)14(18)12(10)13(17)9(2)15/h5-10,12,14-15,18H,3-4H2,1-2H3/b6-5+/t9?,10-,12-,14-/m0/s1
|
|
| InChIKey |
IEIDOBRKKCUFLS-QYNOYBPCSA-N
|
|
| Synonyms |
Colletotricone B
|
|
| CAS | NA | |
| PubChem CID | 139591708 | |
| 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: | 252.31 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.726 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.669 | MDCK Permeability: | 0.00002380 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.9 |
| 30% Bioavailability (F30%): | 0.84 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.415 | Plasma Protein Binding (PPB): | 96.83% |
| Volume Distribution (VD): | 0.345 | Fu: | 2.69% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.875 | CYP1A2-substrate: | 0.735 |
| CYP2C19-inhibitor: | 0.237 | CYP2C19-substrate: | 0.166 |
| CYP2C9-inhibitor: | 0.468 | CYP2C9-substrate: | 0.732 |
| CYP2D6-inhibitor: | 0.741 | CYP2D6-substrate: | 0.417 |
| CYP3A4-inhibitor: | 0.276 | CYP3A4-substrate: | 0.209 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.067 | Half-life (T1/2): | 0.811 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.034 |
| Drug-inuced Liver Injury (DILI): | 0.575 | AMES Toxicity: | 0.566 |
| Rat Oral Acute Toxicity: | 0.098 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.88 | Carcinogencity: | 0.074 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.889 |
| Respiratory Toxicity: | 0.466 |
——————————————————————————————————————————
*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 | ||
| ENC003985 |  |
1.000 | D0N3NO |  |
0.271 | ||
| ENC004814 |  |
0.627 | D06FEA |  |
0.258 | ||
| ENC004813 |  |
0.627 | D0ZI4H |  |
0.233 | ||
| ENC005640 |  |
0.400 | D0I4DQ |  |
0.232 | ||
| ENC005862 |  |
0.316 | D09ANG |  |
0.220 | ||
| ENC005292 |  |
0.282 | D02RQU |  |
0.217 | ||
| ENC005953 |  |
0.280 | D0V0IX |  |
0.216 | ||
| ENC001586 |  |
0.278 | D0QQ6Q |  |
0.215 | ||
| ENC005531 |  |
0.275 | D0X2UE |  |
0.212 | ||
| ENC005532 |  |
0.275 | D05ZTH |  |
0.212 | ||