NPs Basic Information
|
Name |
Cytorhizophin I
|
| Molecular Formula | C20H20O7 | |
| IUPAC Name* |
3-(2,3-dihydroxy-3-methylbutoxy)-10-hydroxy-11-methyl-8,15-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-14-one
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| SMILES |
Cc1cc2c3c(c1O)Oc1cccc(OCC(O)C(C)(C)O)c1C3OC2=O
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|
| InChI |
InChI=1S/C20H20O7/c1-9-7-10-14-17(27-19(10)23)15-11(25-8-13(21)20(2,3)24)5-4-6-12(15)26-18(14)16(9)22/h4-7,13,17,21-22,24H,8H2,1-3H3/t13?,17-/m1/s1
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|
| InChIKey |
SJTXSVKXFVJBGZ-LRHAYUFXSA-N
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|
| 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: | 372.37 | ALogp: | 2.6 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 105.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.707 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.106 | MDCK Permeability: | 0.00001480 |
| Pgp-inhibitor: | 0.094 | Pgp-substrate: | 0.136 |
| Human Intestinal Absorption (HIA): | 0.07 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 95.28% |
| Volume Distribution (VD): | 0.599 | Fu: | 7.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.673 | CYP1A2-substrate: | 0.129 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.086 |
| CYP2C9-inhibitor: | 0.358 | CYP2C9-substrate: | 0.262 |
| CYP2D6-inhibitor: | 0.041 | CYP2D6-substrate: | 0.243 |
| CYP3A4-inhibitor: | 0.081 | CYP3A4-substrate: | 0.184 |
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ADMET: Excretion
| Clearance (CL): | 9.698 | Half-life (T1/2): | 0.459 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.015 |
| Drug-inuced Liver Injury (DILI): | 0.938 | AMES Toxicity: | 0.571 |
| Rat Oral Acute Toxicity: | 0.864 | Maximum Recommended Daily Dose: | 0.552 |
| Skin Sensitization: | 0.334 | Carcinogencity: | 0.628 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.126 |
| Respiratory Toxicity: | 0.086 |
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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 | ||
| ENC005673 |  |
1.000 | D00IUG |  |
0.294 | ||
| ENC005671 |  |
0.735 | D03GCJ |  |
0.282 | ||
| ENC005672 |  |
0.735 | D05SHK |  |
0.276 | ||
| ENC001944 |  |
0.550 | D06REO |  |
0.267 | ||
| ENC004032 |  |
0.441 | D07MGA |  |
0.262 | ||
| ENC005675 |  |
0.343 | D04UTT |  |
0.256 | ||
| ENC005122 |  |
0.316 | D0G7IY |  |
0.252 | ||
| ENC003964 |  |
0.314 | D06NSS |  |
0.252 | ||
| ENC004565 |  |
0.308 | D03SFU |  |
0.250 | ||
| ENC004566 |  |
0.308 | D0H5MB |  |
0.244 | ||