NPs Basic Information
|
Name |
Chermesin D
|
| Molecular Formula | C25H34O5 | |
| IUPAC Name* |
3'a,4,4',4a,7,7',8'-heptamethyl-3,6'-dioxospiro[1,2,4,5,7,8a-hexahydronaphthalene-8,2'-3H-1-benzofuran]-5'-carboxylicacid
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| SMILES |
CC1=C2OC3(CC2(C)C(C)=C(C(=O)O)C1=O)C(C)CCC1C(C)(C)C(=O)CCC13C
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|
| InChI |
InChI=1S/C25H34O5/c1-13-8-9-16-22(4,5)17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)30-25/h13,16H,8-12H2,1-7H3,(H,28,29)/t13-,16-,23+,24-,25-/m0/s1
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| InChIKey |
YBYNSKQXIRSCQF-CQOOHDILSA-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: | 414.54 | ALogp: | 4.9 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.593 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.235 | MDCK Permeability: | 0.00001920 |
| Pgp-inhibitor: | 0.61 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.232 |
| 30% Bioavailability (F30%): | 0.948 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.023 | Plasma Protein Binding (PPB): | 91.89% |
| Volume Distribution (VD): | 0.904 | Fu: | 4.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.943 |
| CYP2C19-inhibitor: | 0.108 | CYP2C19-substrate: | 0.829 |
| CYP2C9-inhibitor: | 0.459 | CYP2C9-substrate: | 0.462 |
| CYP2D6-inhibitor: | 0.287 | CYP2D6-substrate: | 0.123 |
| CYP3A4-inhibitor: | 0.591 | CYP3A4-substrate: | 0.514 |
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ADMET: Excretion
| Clearance (CL): | 4.64 | Half-life (T1/2): | 0.331 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.565 |
| Drug-inuced Liver Injury (DILI): | 0.963 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.38 | Maximum Recommended Daily Dose: | 0.157 |
| Skin Sensitization: | 0.024 | Carcinogencity: | 0.173 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.97 |
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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 | ||
| ENC003565 |  |
0.716 | D04GJN |  |
0.267 | ||
| ENC003566 |  |
0.541 | D0I2SD |  |
0.256 | ||
| ENC002994 |  |
0.472 | D04ATM |  |
0.254 | ||
| ENC002033 |  |
0.416 | D0W2EK |  |
0.254 | ||
| ENC003564 |  |
0.370 | D0IX6I |  |
0.250 | ||
| ENC002750 |  |
0.369 | D0IL7L |  |
0.250 | ||
| ENC003552 |  |
0.362 | D0EP0C |  |
0.250 | ||
| ENC002749 |  |
0.345 | D02CNR |  |
0.248 | ||
| ENC002673 |  |
0.345 | D0F2AK |  |
0.248 | ||
| ENC005396 |  |
0.345 | D0D2TN |  |
0.246 | ||