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Name |
Iturin A6
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Molecular Formula | C50H78N12O14 | |
IUPAC Name* |
3-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(11-methyldodecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
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SMILES |
CC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CO)CC(=O)N)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N
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InChI |
InChI=1S/C50H78N12O14/c1-28(2)12-9-7-5-3-4-6-8-10-13-30-23-43(69)56-34(24-40(52)66)45(71)58-33(22-29-15-17-31(64)18-16-29)44(70)59-35(25-41(53)67)46(72)57-32(19-20-39(51)65)50(76)62-21-11-14-38(62)49(75)60-36(26-42(54)68)47(73)61-37(27-63)48(74)55-30/h15-18,28,30,32-38,63-64H,3-14,19-27H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H,55,74)(H,56,69)(H,57,72)(H,58,71)(H,59,70)(H,60,75)(H,61,73)/t30-,32+,33-,34+,35-,36-,37+,38+/m1/s1
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InChIKey |
KKIVMGDDVLIFLL-QOUWYBMRSA-N
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Synonyms |
Iturin A6
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CAS | NA | |
PubChem CID | 11007649 | |
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 | |
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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: | 1071.2 | ALogp: | -0.8 |
HBD: | 13 | HBA: | 14 |
Rotatable Bonds: | 23 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 437.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 76 | QED Weighted: | 0.052 |
Caco-2 Permeability: | -5.223 | MDCK Permeability: | 0.00003850 |
Pgp-inhibitor: | 0.028 | Pgp-substrate: | 1 |
Human Intestinal Absorption (HIA): | 0.474 | 20% Bioavailability (F20%): | 1 |
30% Bioavailability (F30%): | 1 |
Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 64.25% |
Volume Distribution (VD): | 0.363 | Fu: | 29.65% |
CYP1A2-inhibitor: | 0 | CYP1A2-substrate: | 0.001 |
CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.018 |
CYP2C9-inhibitor: | 0.148 | CYP2C9-substrate: | 0.042 |
CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.011 |
CYP3A4-inhibitor: | 0.086 | CYP3A4-substrate: | 0.004 |
Clearance (CL): | 1.341 | Half-life (T1/2): | 0.171 |
hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.715 |
Drug-inuced Liver Injury (DILI): | 0.018 | AMES Toxicity: | 0.007 |
Rat Oral Acute Toxicity: | 0.678 | Maximum Recommended Daily Dose: | 0.544 |
Skin Sensitization: | 0.092 | Carcinogencity: | 0.065 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.002 |
Respiratory Toxicity: | 0.002 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003247 | 0.971 | D09PZZ | 0.464 | ||||
ENC001950 | 0.939 | D0M3FJ | 0.458 | ||||
ENC003171 | 0.930 | D0N4OW | 0.446 | ||||
ENC003283 | 0.866 | D0U7SH | 0.444 | ||||
ENC001506 | 0.758 | D0P4VX | 0.434 | ||||
ENC005271 | 0.526 | D0H3MG | 0.422 | ||||
ENC005273 | 0.492 | D08FJL | 0.406 | ||||
ENC001088 | 0.483 | D02SBQ | 0.399 | ||||
ENC005275 | 0.475 | D0J7XL | 0.395 | ||||
ENC003684 | 0.472 | D09OOV | 0.390 |