NPs Basic Information
|
Name |
Chartarlactam E
|
| Molecular Formula | C23H29NO4 | |
| IUPAC Name* |
(4aS,5R,6R,8aR)-4'-hydroxy-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydronaphthalene-5,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-2,6'-dione
|
|
| SMILES |
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CNC5=O)O)(CCC(=O)C2(C)C)C
|
|
| InChI |
InChI=1S/C23H29NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17,25H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,17+,22+,23-/m1/s1
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| InChIKey |
KJEQWSSBBRHMKM-OQOGLVOPSA-N
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|
| Synonyms |
Chartarlactam E; CHEMBL3104981
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|
| CAS | NA | |
| PubChem CID | 73891073 | |
| ChEMBL ID | CHEMBL3104981 |
*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: | 383.5 | ALogp: | 3.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.6 | Aromatic Rings: | 5 |
| Heavy Atoms: | 28 | QED Weighted: | 0.695 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.999 | MDCK Permeability: | 0.00000946 |
| Pgp-inhibitor: | 0.103 | Pgp-substrate: | 0.592 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.722 |
| 30% Bioavailability (F30%): | 0.973 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.117 | Plasma Protein Binding (PPB): | 96.06% |
| Volume Distribution (VD): | 0.72 | Fu: | 6.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.681 | CYP1A2-substrate: | 0.927 |
| CYP2C19-inhibitor: | 0.532 | CYP2C19-substrate: | 0.488 |
| CYP2C9-inhibitor: | 0.679 | CYP2C9-substrate: | 0.928 |
| CYP2D6-inhibitor: | 0.733 | CYP2D6-substrate: | 0.619 |
| CYP3A4-inhibitor: | 0.48 | CYP3A4-substrate: | 0.296 |
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ADMET: Excretion
| Clearance (CL): | 13.537 | Half-life (T1/2): | 0.744 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.47 |
| Drug-inuced Liver Injury (DILI): | 0.138 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.94 | Maximum Recommended Daily Dose: | 0.914 |
| Skin Sensitization: | 0.425 | Carcinogencity: | 0.117 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.456 |
| Respiratory Toxicity: | 0.938 |
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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 | ||
| ENC005396 |  |
0.750 | D0I2SD |  |
0.261 | ||
| ENC003020 |  |
0.750 | D04GJN |  |
0.261 | ||
| ENC002673 |  |
0.750 | D04ATM |  |
0.259 | ||
| ENC003014 |  |
0.688 | D0Z1XD |  |
0.255 | ||
| ENC001975 |  |
0.677 | D0IX6I |  |
0.254 | ||
| ENC003017 |  |
0.677 | D0C7JF |  |
0.252 | ||
| ENC003009 |  |
0.677 | D0F2AK |  |
0.252 | ||
| ENC003259 |  |
0.640 | D0X4RS |  |
0.248 | ||
| ENC003552 |  |
0.608 | D0G8BV |  |
0.248 | ||
| ENC002996 |  |
0.604 | D0L2LS |  |
0.246 | ||