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Name |
(-)-colletotryptin E
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Molecular Formula | C20H20N2O2 | |
IUPAC Name* |
(2R)-2-[3-(2-hydroxyethyl)-1H-indol-2-yl]-2-(1H-indol-3-yl)ethanol
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SMILES |
C1=CC=C2C(=C1)C(=CN2)[C@@H](CO)C3=C(C4=CC=CC=C4N3)CCO
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InChI |
InChI=1S/C20H20N2O2/c23-10-9-15-13-5-2-4-8-19(13)22-20(15)17(12-24)16-11-21-18-7-3-1-6-14(16)18/h1-8,11,17,21-24H,9-10,12H2/t17-/m1/s1
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|
InChIKey |
UDUVRUFZHKUTQX-QGZVFWFLSA-N
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Synonyms |
(-)-colletotryptin E
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|
CAS | NA | |
PubChem CID | 156582374 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
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 |
Molecular Weight: | 320.4 | ALogp: | 2.8 |
HBD: | 4 | HBA: | 2 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 72.0 | Aromatic Rings: | 4 |
Heavy Atoms: | 24 | QED Weighted: | 0.447 |
Caco-2 Permeability: | -5.087 | MDCK Permeability: | 0.00000537 |
Pgp-inhibitor: | 0.696 | Pgp-substrate: | 0.31 |
Human Intestinal Absorption (HIA): | 0.67 | 20% Bioavailability (F20%): | 0.984 |
30% Bioavailability (F30%): | 0.997 |
Blood-Brain-Barrier Penetration (BBB): | 0.874 | Plasma Protein Binding (PPB): | 94.78% |
Volume Distribution (VD): | 0.885 | Fu: | 2.79% |
CYP1A2-inhibitor: | 0.928 | CYP1A2-substrate: | 0.944 |
CYP2C19-inhibitor: | 0.883 | CYP2C19-substrate: | 0.242 |
CYP2C9-inhibitor: | 0.708 | CYP2C9-substrate: | 0.932 |
CYP2D6-inhibitor: | 0.794 | CYP2D6-substrate: | 0.754 |
CYP3A4-inhibitor: | 0.882 | CYP3A4-substrate: | 0.804 |
Clearance (CL): | 5.438 | Half-life (T1/2): | 0.886 |
hERG Blockers: | 0.092 | Human Hepatotoxicity (H-HT): | 0.459 |
Drug-inuced Liver Injury (DILI): | 0.754 | AMES Toxicity: | 0.088 |
Rat Oral Acute Toxicity: | 0.68 | Maximum Recommended Daily Dose: | 0.978 |
Skin Sensitization: | 0.462 | Carcinogencity: | 0.084 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.046 |
Respiratory Toxicity: | 0.961 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
D0W9LX | 0.362 | ||||||
D0BV3J | 0.352 | ||||||
D0QV5T | 0.340 | ||||||
D04VKS | 0.330 | ||||||
D0E3SH | 0.330 | ||||||
D02TJS | 0.330 | ||||||
D0E3OF | 0.324 | ||||||
D05EJG | 0.302 | ||||||
D0B1FE | 0.300 | ||||||
D02DMQ | 0.298 |