NPs Basic Information
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Name |
chaetoglobosin T
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| Molecular Formula | C32H38N2O3 | |
| IUPAC Name* |
(1S,3E,6S,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione
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| SMILES |
C[C@H]\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C/C[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C
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| InChI |
InChI=1S/C32H38N2O3/c1-19-9-7-10-24-16-20(2)22(4)30-27(17-23-18-33-26-12-6-5-11-25(23)26)34-31(37)32(24,30)29(36)14-8-13-28(35)21(3)15-19/h5-8,10-12,14-16,18-19,22,24,27-28,30,33,35H,9,13,17H2,1-4H3,(H,34,37)/b10-7+,14-8+,21-15+/t19-,22+,24-,27-,28-,30-,32+/m0/s1
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| InChIKey |
KJNZESBAHPOZTI-DYGSJVQXSA-N
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| Synonyms |
chaetoglobosin T; CHEBI:68738; Cheatoglobosin T; CHEMBL520219; Q27137157; (1S,3E,6S,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione; (3S,3aR,4S,6aS,7E,10S,11E,13S,15E,17aS)-13-hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3,3a,4,6a,9,10,13,14-octahydro-1H-cyclotrideca[d]isoindole-1,17(2H)-dione
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| CAS | NA | |
| PubChem CID | 11466145 | |
| ChEMBL ID | CHEMBL520219 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 498.7 | ALogp: | 4.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 82.2 | Aromatic Rings: | 5 |
| Heavy Atoms: | 37 | QED Weighted: | 0.369 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.936 | MDCK Permeability: | 0.00000816 |
| Pgp-inhibitor: | 0.064 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.054 | 20% Bioavailability (F20%): | 0.209 |
| 30% Bioavailability (F30%): | 0.159 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.893 | Plasma Protein Binding (PPB): | 97.77% |
| Volume Distribution (VD): | 1.581 | Fu: | 3.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.216 | CYP1A2-substrate: | 0.329 |
| CYP2C19-inhibitor: | 0.93 | CYP2C19-substrate: | 0.587 |
| CYP2C9-inhibitor: | 0.796 | CYP2C9-substrate: | 0.552 |
| CYP2D6-inhibitor: | 0.494 | CYP2D6-substrate: | 0.783 |
| CYP3A4-inhibitor: | 0.963 | CYP3A4-substrate: | 0.275 |
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ADMET: Excretion
| Clearance (CL): | 8.541 | Half-life (T1/2): | 0.081 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.284 |
| Drug-inuced Liver Injury (DILI): | 0.186 | AMES Toxicity: | 0.22 |
| Rat Oral Acute Toxicity: | 0.968 | Maximum Recommended Daily Dose: | 0.993 |
| Skin Sensitization: | 0.433 | Carcinogencity: | 0.368 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.986 |
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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:
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