NPs Basic Information
|
Name |
Globosuxanthone E
|
| Molecular Formula | C16H14O7 | |
| IUPAC Name* |
methyl (1S,2S)-1,2,8-trihydroxy-3-methyl-9-oxo-2H-xanthene-1-carboxylate
|
|
| SMILES |
CC1=CC2=C(C(=O)C3=C(C=CC=C3O2)O)[C@]([C@H]1O)(C(=O)OC)O
|
|
| InChI |
InChI=1S/C16H14O7/c1-7-6-10-12(16(21,14(7)19)15(20)22-2)13(18)11-8(17)4-3-5-9(11)23-10/h3-6,14,17,19,21H,1-2H3/t14-,16-/m0/s1
|
|
| InChIKey |
KUJBLJJMQFYQIR-HOCLYGCPSA-N
|
|
| Synonyms |
Globosuxanthone E
|
|
| CAS | NA | |
| PubChem CID | 146683464 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 318.28 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.672 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.795 | MDCK Permeability: | 0.00002430 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.916 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.077 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.473 | Plasma Protein Binding (PPB): | 87.44% |
| Volume Distribution (VD): | 0.821 | Fu: | 16.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.379 | CYP1A2-substrate: | 0.926 |
| CYP2C19-inhibitor: | 0.214 | CYP2C19-substrate: | 0.73 |
| CYP2C9-inhibitor: | 0.128 | CYP2C9-substrate: | 0.14 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.163 |
| CYP3A4-inhibitor: | 0.446 | CYP3A4-substrate: | 0.741 |
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ADMET: Excretion
| Clearance (CL): | 1.65 | Half-life (T1/2): | 0.451 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.842 |
| Drug-inuced Liver Injury (DILI): | 0.98 | AMES Toxicity: | 0.344 |
| Rat Oral Acute Toxicity: | 0.753 | Maximum Recommended Daily Dose: | 0.563 |
| Skin Sensitization: | 0.543 | Carcinogencity: | 0.514 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.037 |
| Respiratory Toxicity: | 0.367 |
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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 | ||
| ENC004884 |  |
0.718 | D0K8KX |  |
0.271 | ||
| ENC002349 |  |
0.718 | D0S0LZ |  |
0.270 | ||
| ENC004285 |  |
0.610 | D0H1AR |  |
0.270 | ||
| ENC004286 |  |
0.610 | D0J2NK |  |
0.265 | ||
| ENC004284 |  |
0.608 | D06GCK |  |
0.260 | ||
| ENC002954 |  |
0.608 | D08NQZ |  |
0.259 | ||
| ENC004287 |  |
0.463 | D0G5UB |  |
0.258 | ||
| ENC004886 |  |
0.463 | D07MGA |  |
0.255 | ||
| ENC002284 |  |
0.463 | D0H2ZW |  |
0.255 | ||
| ENC004885 |  |
0.457 | D04AIT |  |
0.250 | ||