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Name |
Pullularin C
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Molecular Formula | C41H55N5O9 | |
IUPAC Name* |
(3R,6S,9S,12S,15S,18S)-3-benzyl-15-(hydroxymethyl)-6,7,13-trimethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
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SMILES |
C[C@H]1C(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1C)CC3=CC=C(C=C3)OCC=C(C)C)C(C)C)C)CO)CC4=CC=CC=C4
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InChI |
InChI=1S/C41H55N5O9/c1-25(2)19-21-54-30-17-15-29(16-18-30)22-31-38(50)44(6)27(5)41(53)55-34(23-28-12-9-8-10-13-28)40(52)46-20-11-14-33(46)36(48)43-32(24-47)39(51)45(7)35(26(3)4)37(49)42-31/h8-10,12-13,15-19,26-27,31-35,47H,11,14,20-24H2,1-7H3,(H,42,49)(H,43,48)/t27-,31-,32-,33-,34+,35-/m0/s1
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InChIKey |
USJIVQZWXRFTGT-AHBRDIEGSA-N
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Synonyms |
Pullularin C; CHEMBL2204378
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CAS | NA | |
PubChem CID | 24762356 | |
ChEMBL ID | CHEMBL2204378 |
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: | 761.9 | ALogp: | 4.8 |
HBD: | 3 | HBA: | 9 |
Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 175.0 | Aromatic Rings: | 4 |
Heavy Atoms: | 55 | QED Weighted: | 0.257 |
Caco-2 Permeability: | -5.429 | MDCK Permeability: | 0.00002220 |
Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0.948 |
Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.344 |
30% Bioavailability (F30%): | 0.908 |
Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 87.29% |
Volume Distribution (VD): | 0.499 | Fu: | 4.50% |
CYP1A2-inhibitor: | 0.003 | CYP1A2-substrate: | 0.037 |
CYP2C19-inhibitor: | 0.164 | CYP2C19-substrate: | 0.162 |
CYP2C9-inhibitor: | 0.297 | CYP2C9-substrate: | 0.459 |
CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.166 |
CYP3A4-inhibitor: | 0.928 | CYP3A4-substrate: | 0.616 |
Clearance (CL): | 4.508 | Half-life (T1/2): | 0.325 |
hERG Blockers: | 0.083 | Human Hepatotoxicity (H-HT): | 0.995 |
Drug-inuced Liver Injury (DILI): | 0.977 | AMES Toxicity: | 0.008 |
Rat Oral Acute Toxicity: | 0.742 | Maximum Recommended Daily Dose: | 0.849 |
Skin Sensitization: | 0.04 | Carcinogencity: | 0.038 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.004 |
Respiratory Toxicity: | 0.028 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002484 | 0.930 | D0E2OU | 0.369 | ||||
ENC003692 | 0.756 | D0J7XL | 0.356 | ||||
ENC003591 | 0.480 | D09NNH | 0.310 | ||||
ENC004971 | 0.410 | D05MNW | 0.309 | ||||
ENC001481 | 0.399 | D07XGH | 0.309 | ||||
ENC003645 | 0.399 | D09PZZ | 0.303 | ||||
ENC002627 | 0.371 | D0U7SH | 0.299 | ||||
ENC002515 | 0.366 | D01TSI | 0.299 | ||||
ENC005139 | 0.362 | D0N4OW | 0.297 | ||||
ENC003593 | 0.360 | D0SP3D | 0.297 |