NPs Basic Information
|
Name |
Cytorhizin C
|
| Molecular Formula | C23H26O7 | |
| IUPAC Name* |
(1R,9R,17R,20R)-17-(methoxymethyl)-13,16,16,20-tetramethyl-2,15,18-trioxapentacyclo[8.8.1.11,9.03,8.014,19]icosa-3,5,7,10,12,14(19)-hexaene-7,9,11-triol
|
|
| SMILES |
C[C@@H]1[C@@]2(C3=C(C=CC=C3O[C@@]14C5=C(C(=CC(=C52)O)C)OC([C@H](O4)COC)(C)C)O)O
|
|
| InChI |
InChI=1S/C23H26O7/c1-11-9-14(25)18-19-20(11)30-21(3,4)16(10-27-5)29-23(19)12(2)22(18,26)17-13(24)7-6-8-15(17)28-23/h6-9,12,16,24-26H,10H2,1-5H3/t12-,16-,22+,23+/m1/s1
|
|
| InChIKey |
YYCBINHRVTVOMP-OHGMMELBSA-N
|
|
| Synonyms |
Cytorhizin C
|
|
| CAS | NA | |
| PubChem CID | 146683154 | |
| 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: | 414.4 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 97.6 | Aromatic Rings: | 5 |
| Heavy Atoms: | 30 | QED Weighted: | 0.687 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.008 | MDCK Permeability: | 0.00001530 |
| Pgp-inhibitor: | 0.053 | Pgp-substrate: | 0.817 |
| Human Intestinal Absorption (HIA): | 0.055 | 20% Bioavailability (F20%): | 0.028 |
| 30% Bioavailability (F30%): | 0.856 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.13 | Plasma Protein Binding (PPB): | 93.73% |
| Volume Distribution (VD): | 0.653 | Fu: | 4.16% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.882 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.746 |
| CYP2C9-inhibitor: | 0.213 | CYP2C9-substrate: | 0.164 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.446 | CYP3A4-substrate: | 0.779 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.992 | Half-life (T1/2): | 0.789 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.901 |
| Drug-inuced Liver Injury (DILI): | 0.19 | AMES Toxicity: | 0.533 |
| Rat Oral Acute Toxicity: | 0.869 | Maximum Recommended Daily Dose: | 0.942 |
| Skin Sensitization: | 0.919 | Carcinogencity: | 0.335 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.444 |
| Respiratory Toxicity: | 0.324 |
——————————————————————————————————————————
*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 | ||
| ENC004105 |  |
0.857 | D07MGA |  |
0.243 | ||
| ENC004103 |  |
0.851 | D0Q0PR |  |
0.241 | ||
| ENC004102 |  |
0.731 | D08NQZ |  |
0.239 | ||
| ENC002008 |  |
0.308 | D0J2NK |  |
0.235 | ||
| ENC004154 |  |
0.297 | D0S0LZ |  |
0.230 | ||
| ENC005673 |  |
0.297 | D0P1FO |  |
0.227 | ||
| ENC005674 |  |
0.297 | D05AFR |  |
0.217 | ||
| ENC002544 |  |
0.295 | D0AZ8C |  |
0.216 | ||
| ENC005549 |  |
0.294 | D0I9HF |  |
0.212 | ||
| ENC005722 |  |
0.294 | D0H1AR |  |
0.212 | ||