NPs Basic Information
|
Name |
ruguloxanthone C
|
| Molecular Formula | C25H26O6 | |
| IUPAC Name* |
(1R,2S)-1,11-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
|
|
| SMILES |
CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)C[C@H](C(=C)C)O)O
|
|
| InChI |
InChI=1S/C25H26O6/c1-11(2)15-10-30-24-13(5)8-18-20(21(24)22(15)28)23(29)19-16(26)7-6-14(25(19)31-18)9-17(27)12(3)4/h6-8,15,17,22,26-28H,1,3,9-10H2,2,4-5H3/t15-,17-,22-/m1/s1
|
|
| InChIKey |
FWZVIXCVUFFFJG-ZDPZECHZSA-N
|
|
| Synonyms |
ruguloxanthone C; CHEMBL1079727
|
|
| CAS | NA | |
| PubChem CID | 44255066 | |
| ChEMBL ID | CHEMBL1079727 |
*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: | 422.5 | ALogp: | 4.8 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.417 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.217 | MDCK Permeability: | 0.00000783 |
| Pgp-inhibitor: | 0.494 | Pgp-substrate: | 0.952 |
| Human Intestinal Absorption (HIA): | 0.074 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.007 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 89.96% |
| Volume Distribution (VD): | 0.973 | Fu: | 6.44% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.624 | CYP1A2-substrate: | 0.885 |
| CYP2C19-inhibitor: | 0.151 | CYP2C19-substrate: | 0.162 |
| CYP2C9-inhibitor: | 0.605 | CYP2C9-substrate: | 0.836 |
| CYP2D6-inhibitor: | 0.409 | CYP2D6-substrate: | 0.307 |
| CYP3A4-inhibitor: | 0.164 | CYP3A4-substrate: | 0.171 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 1.637 | Half-life (T1/2): | 0.083 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.852 |
| Drug-inuced Liver Injury (DILI): | 0.908 | AMES Toxicity: | 0.551 |
| Rat Oral Acute Toxicity: | 0.779 | Maximum Recommended Daily Dose: | 0.975 |
| Skin Sensitization: | 0.481 | Carcinogencity: | 0.893 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.304 |
| Respiratory Toxicity: | 0.355 |
——————————————————————————————————————————
*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 | ||
| ENC004145 |  |
0.796 | D0K8KX |  |
0.263 | ||
| ENC002651 |  |
0.781 | D0Q0PR |  |
0.253 | ||
| ENC002341 |  |
0.766 | D0F7CS |  |
0.248 | ||
| ENC002697 |  |
0.765 | D0O1UZ |  |
0.246 | ||
| ENC002916 |  |
0.644 | D04AIT |  |
0.246 | ||
| ENC006093 |  |
0.644 | D06GCK |  |
0.244 | ||
| ENC002544 |  |
0.632 | D0O6KE |  |
0.230 | ||
| ENC004314 |  |
0.579 | D0R9WP |  |
0.226 | ||
| ENC004537 |  |
0.503 | D03DJL |  |
0.221 | ||
| ENC004538 |  |
0.503 | D0G7IY |  |
0.218 | ||