NPs Basic Information
|
Name |
Alternaritin B
|
| Molecular Formula | C23H32O5 | |
| IUPAC Name* |
2,4-dihydroxy-5-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzoicacid
|
|
| SMILES |
COc1cc(C(=O)O)c(O)c(CC=C(C)CCC=C(C)CCC=C(C)C)c1O
|
|
| InChI |
InChI=1S/C23H32O5/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-18-21(24)19(23(26)27)14-20(28-5)22(18)25/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/b16-10+,17-12+
|
|
| InChIKey |
TWBGXJBKQVEEAW-JTCWOHKRSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 388.5 | ALogp: | 5.8 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 28 | QED Weighted: | 0.435 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.903 | MDCK Permeability: | 0.00000786 |
| Pgp-inhibitor: | 0.372 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 85.86% |
| Volume Distribution (VD): | 1.812 | Fu: | 11.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.092 | CYP1A2-substrate: | 0.26 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.716 | CYP2C9-substrate: | 0.473 |
| CYP2D6-inhibitor: | 0.38 | CYP2D6-substrate: | 0.127 |
| CYP3A4-inhibitor: | 0.057 | CYP3A4-substrate: | 0.051 |
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ADMET: Excretion
| Clearance (CL): | 6.191 | Half-life (T1/2): | 0.599 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.943 |
| Drug-inuced Liver Injury (DILI): | 0.185 | AMES Toxicity: | 0.001 |
| Rat Oral Acute Toxicity: | 0.12 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.634 | Carcinogencity: | 0.278 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.037 |
| Respiratory Toxicity: | 0.072 |
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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 | ||
| ENC001464 |  |
0.518 | D05XQE |  |
0.436 | ||
| ENC001466 |  |
0.500 | D03VFL |  |
0.430 | ||
| ENC001465 |  |
0.500 | D09XWD |  |
0.429 | ||
| ENC001462 |  |
0.494 | D06BLQ |  |
0.275 | ||
| ENC001096 |  |
0.494 | D04FBR |  |
0.266 | ||
| ENC004068 |  |
0.463 | D05QDC |  |
0.264 | ||
| ENC001716 |  |
0.440 | D01ZUA |  |
0.259 | ||
| ENC003133 |  |
0.439 | D00FSV |  |
0.248 | ||
| ENC001717 |  |
0.439 | D0U5CE |  |
0.248 | ||
| ENC002413 |  |
0.439 | D03LGG |  |
0.248 | ||