NPs Basic Information
|
Name |
Colletobredin B
|
| Molecular Formula | C22H34O7 | |
| IUPAC Name* |
(2S,3R,4R,5R,6S)-2-[[(3S)-8-hydroxy-5,7-dimethyl-3-pentyl-3,4-dihydro-1H-isochromen-6-yl]oxy]-6-methyloxane-3,4,5-triol
|
|
| SMILES |
CCCCC[C@H]1CC2=C(C(=C(C(=C2CO1)O)C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C
|
|
| InChI |
InChI=1S/C22H34O7/c1-5-6-7-8-14-9-15-11(2)21(12(3)17(23)16(15)10-27-14)29-22-20(26)19(25)18(24)13(4)28-22/h13-14,18-20,22-26H,5-10H2,1-4H3/t13-,14-,18-,19+,20+,22-/m0/s1
|
|
| InChIKey |
QTGDWRXXCISJSC-BMRJRYBDSA-N
|
|
| Synonyms |
Colletobredin B
|
|
| CAS | NA | |
| PubChem CID | 139583379 | |
| 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: | 410.5 | ALogp: | 2.7 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 109.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.534 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.155 | MDCK Permeability: | 0.00000582 |
| Pgp-inhibitor: | 0.039 | Pgp-substrate: | 0.995 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.012 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.081 | Plasma Protein Binding (PPB): | 96.26% |
| Volume Distribution (VD): | 0.822 | Fu: | 4.15% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.805 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.787 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.518 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.21 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.037 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.273 | Half-life (T1/2): | 0.573 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.365 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.542 |
| Rat Oral Acute Toxicity: | 0.163 | Maximum Recommended Daily Dose: | 0.217 |
| Skin Sensitization: | 0.925 | Carcinogencity: | 0.124 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.051 |
| Respiratory Toxicity: | 0.777 |
——————————————————————————————————————————
*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 | ||
| ENC003707 |  |
0.904 | D00HCQ |  |
0.278 | ||
| ENC003628 |  |
0.750 | D0I9HF |  |
0.271 | ||
| ENC003625 |  |
0.713 | D0TC7C |  |
0.256 | ||
| ENC003812 |  |
0.382 | D0S0NK |  |
0.254 | ||
| ENC003811 |  |
0.382 | D06BQU |  |
0.252 | ||
| ENC000851 |  |
0.326 | D0Q0EX |  |
0.248 | ||
| ENC004787 |  |
0.318 | D0HR8Z |  |
0.240 | ||
| ENC002302 |  |
0.318 | D0R0ZL |  |
0.238 | ||
| ENC004969 |  |
0.301 | D0P1FO |  |
0.233 | ||
| ENC004773 |  |
0.300 | D0AR3J |  |
0.232 | ||