NPs Basic Information
|
Name |
Chartarlactam G
|
| Molecular Formula | C23H31NO4 | |
| IUPAC Name* |
(3S,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,7-dihydro-3H-furo[3,2-g]isoindole]-8'-one
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| SMILES |
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5CNC(=O)C5=C4O3)O)(CC[C@@H](C2(C)C)O)C
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| InChI |
InChI=1S/C23H31NO4/c1-12-5-6-16-21(2,3)17(26)7-8-22(16,4)23(12)10-14-15(25)9-13-11-24-20(27)18(13)19(14)28-23/h9,12,16-17,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,16+,17+,22+,23-/m1/s1
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| InChIKey |
NSKHZIOXIKSFER-JXGCQWDWSA-N
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| Synonyms |
Chartarlactam G
|
|
| CAS | NA | |
| PubChem CID | 139588342 | |
| 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: | 385.5 | ALogp: | 3.7 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.8 | Aromatic Rings: | 5 |
| Heavy Atoms: | 28 | QED Weighted: | 0.623 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.804 | MDCK Permeability: | 0.00000922 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.972 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.707 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.324 | Plasma Protein Binding (PPB): | 95.03% |
| Volume Distribution (VD): | 0.953 | Fu: | 9.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.452 | CYP1A2-substrate: | 0.737 |
| CYP2C19-inhibitor: | 0.195 | CYP2C19-substrate: | 0.318 |
| CYP2C9-inhibitor: | 0.721 | CYP2C9-substrate: | 0.882 |
| CYP2D6-inhibitor: | 0.702 | CYP2D6-substrate: | 0.511 |
| CYP3A4-inhibitor: | 0.295 | CYP3A4-substrate: | 0.234 |
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ADMET: Excretion
| Clearance (CL): | 12.376 | Half-life (T1/2): | 0.452 |
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ADMET: Toxicity
| hERG Blockers: | 0.131 | Human Hepatotoxicity (H-HT): | 0.386 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.989 | Maximum Recommended Daily Dose: | 0.975 |
| Skin Sensitization: | 0.918 | Carcinogencity: | 0.275 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.233 |
| Respiratory Toxicity: | 0.943 |
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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 | ||
 |
D0L2LS |  |
0.279 | ||||
|
D0Z1XD |  |
0.278 | ||||
|
D0Q6NZ |  |
0.277 | ||||
|
D03XOC |  |
0.274 | ||||
|
D08QKJ |  |
0.272 | ||||
|
D0U3GL |  |
0.266 | ||||
|
D0I2SD |  |
0.261 | ||||
|
D04GJN |  |
0.261 | ||||
|
D09IPV |  |
0.254 | ||||
|
D08QMX |  |
0.252 | ||||