NPs Basic Information
|
Name |
Chermesin B
|
| Molecular Formula | C24H34O3 | |
| IUPAC Name* |
(3'aR,4aS,5S,6S,8aR)-1,1,3'a,4',4a,6,7'-heptamethylspiro[3,4,6,7,8,8a-hexahydronaphthalene-5,2'-3H-1-benzofuran]-2,6'-dione
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|
| SMILES |
C[C@H]1CC[C@@H]2[C@@]([C@]13C[C@@]4(C(=CC(=O)C(=C4O3)C)C)C)(CCC(=O)C2(C)C)C
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|
| InChI |
InChI=1S/C24H34O3/c1-14-8-9-18-21(4,5)19(26)10-11-23(18,7)24(14)13-22(6)15(2)12-17(25)16(3)20(22)27-24/h12,14,18H,8-11,13H2,1-7H3/t14-,18-,22+,23-,24-/m0/s1
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|
| InChIKey |
DPFQPNJTINPILZ-IGEYXDNXSA-N
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|
| Synonyms |
Chermesin B; CHEMBL4462353
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|
| CAS | NA | |
| PubChem CID | 139048357 | |
| ChEMBL ID | CHEMBL4462353 |
*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: | 370.5 | ALogp: | 4.6 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.555 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.138 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.952 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.886 |
| 30% Bioavailability (F30%): | 0.975 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.073 | Plasma Protein Binding (PPB): | 89.95% |
| Volume Distribution (VD): | 1.63 | Fu: | 6.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.087 | CYP1A2-substrate: | 0.872 |
| CYP2C19-inhibitor: | 0.758 | CYP2C19-substrate: | 0.924 |
| CYP2C9-inhibitor: | 0.55 | CYP2C9-substrate: | 0.155 |
| CYP2D6-inhibitor: | 0.757 | CYP2D6-substrate: | 0.065 |
| CYP3A4-inhibitor: | 0.945 | CYP3A4-substrate: | 0.88 |
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ADMET: Excretion
| Clearance (CL): | 9.028 | Half-life (T1/2): | 0.623 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.519 |
| Drug-inuced Liver Injury (DILI): | 0.087 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.33 | Maximum Recommended Daily Dose: | 0.63 |
| Skin Sensitization: | 0.089 | Carcinogencity: | 0.822 |
| Eye Corrosion: | 0.131 | Eye Irritation: | 0.153 |
| Respiratory Toxicity: | 0.975 |
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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 | ||
| ENC003566 |  |
0.735 | D04GJN |  |
0.273 | ||
| ENC005403 |  |
0.716 | D0D2VS |  |
0.267 | ||
| ENC002994 |  |
0.490 | D0C7JF |  |
0.264 | ||
| ENC002033 |  |
0.417 | D0F2AK |  |
0.264 | ||
| ENC002750 |  |
0.381 | D0I2SD |  |
0.261 | ||
| ENC003552 |  |
0.373 | D0K7LU |  |
0.260 | ||
| ENC003564 |  |
0.357 | D0G8BV |  |
0.259 | ||
| ENC003789 |  |
0.355 | D04ATM |  |
0.259 | ||
| ENC002995 |  |
0.355 | D0W2EK |  |
0.258 | ||
| ENC005396 |  |
0.355 | D0L2LS |  |
0.257 | ||