NPs Basic Information
|
Name |
oxalicine A
|
| Molecular Formula | C30H33NO6 | |
| IUPAC Name* |
NA
|
|
| SMILES |
CC1=CC[C@H]2[C@]([C@]13[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)(CC[C@H]([C@]26CCC(=O)OC6)C(=C)C)C
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|
| InChI |
InChI=1S/C30H33NO6/c1-17(2)20-9-11-28(4)23(29(20)12-10-24(32)35-16-29)8-7-18(3)30(28)26(33)25-22(37-30)14-21(36-27(25)34)19-6-5-13-31-15-19/h5-7,13-15,20,23,26,33H,1,8-12,16H2,2-4H3/t20-,23-,26-,28+,29+,30+/m0/s1
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|
| InChIKey |
HYMLFCZXNWRIQS-RZUCXZKQSA-N
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|
| Synonyms |
oxalicine A; Oxalicin A; CHEMBL475274; J2.165.214H
|
|
| CAS | NA | |
| PubChem CID | 21593945 | |
| ChEMBL ID | CHEMBL475274 |
*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: | 503.6 | ALogp: | 3.6 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 95.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 37 | QED Weighted: | 0.43 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.88 | MDCK Permeability: | 0.00002480 |
| Pgp-inhibitor: | 0.097 | Pgp-substrate: | 0.865 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.031 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.858 | Plasma Protein Binding (PPB): | 82.33% |
| Volume Distribution (VD): | 1.331 | Fu: | 13.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.207 | CYP1A2-substrate: | 0.34 |
| CYP2C19-inhibitor: | 0.455 | CYP2C19-substrate: | 0.442 |
| CYP2C9-inhibitor: | 0.644 | CYP2C9-substrate: | 0.104 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.938 | CYP3A4-substrate: | 0.505 |
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ADMET: Excretion
| Clearance (CL): | 8.634 | Half-life (T1/2): | 0.422 |
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ADMET: Toxicity
| hERG Blockers: | 0.621 | Human Hepatotoxicity (H-HT): | 0.834 |
| Drug-inuced Liver Injury (DILI): | 0.929 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.93 | Maximum Recommended Daily Dose: | 0.99 |
| Skin Sensitization: | 0.185 | Carcinogencity: | 0.212 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.957 |
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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 | ||
| ENC002411 |  |
0.765 | D06CNP |  |
0.308 | ||
| ENC002080 |  |
0.664 | D02STN |  |
0.307 | ||
| ENC003611 |  |
0.591 | D04GJN |  |
0.246 | ||
| ENC002118 |  |
0.519 | D0EP0C |  |
0.242 | ||
| ENC002412 |  |
0.515 | D0V4WD |  |
0.237 | ||
| ENC003423 |  |
0.507 | D0Q4SD |  |
0.229 | ||
| ENC003422 |  |
0.507 | D0Z4ZT |  |
0.223 | ||
| ENC002102 |  |
0.455 | D0U3GL |  |
0.222 | ||
| ENC004976 |  |
0.422 | D0C7JF |  |
0.221 | ||
| ENC005020 |  |
0.420 | D0I2SD |  |
0.220 | ||