NPs Basic Information
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Name |
Lobophorin A
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| Molecular Formula | C61H92N2O19 | |
| IUPAC Name* |
methyl N-[(2S,3S,4R,6R)-4-amino-6-[[(3S,6S,11Z,13R,16R,17R,18R,20R,21S,22R,23Z)-23-hydroxy-17-[(2S,4R,5S,6S)-5-hydroxy-4-[(2R,4R,5R,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyloxan-3-yl]carbamate
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| SMILES |
C[C@@H]1C[C@H]([C@H]([C@H]2[C@H]1[C@@]/3([C@H](C=C2)/C(=C\CC(C(=C[C@@H]4C=C([C@H](CC45C(=O)/C(=C3/O)/C(=O)O5)C)CO)C)O[C@H]6C[C@@]([C@@H]([C@@H](O6)C)NC(=O)OC)(C)N)/C)C)O[C@@H]7C[C@H]([C@H]([C@@H](O7)C)O)O[C@@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@@H]9C[C@H]([C@H]([C@@H](O9)C)OC)O)O)C
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| InChI |
InChI=1S/C61H92N2O19/c1-27-14-17-42(78-47-25-59(10,62)54(35(9)77-47)63-58(71)73-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)82-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)80-46-23-43(50(67)32(6)74-46)79-44-22-41(66)53(34(8)76-44)81-45-21-40(65)52(72-12)33(7)75-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26,62H2,1-13H3,(H,63,71)/b27-14-,28-19?,55-48-/t29-,30-,31+,32+,33+,34+,35+,37-,38-,39-,40-,41-,42?,43-,44-,45-,46-,47+,49+,50+,51-,52+,53+,54-,59-,60+,61?/m1/s1
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| InChIKey |
BFIFMYVVBKSDFE-SRGKFFENSA-N
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| Synonyms |
Lobophorin A
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|
| CAS | NA | |
| PubChem CID | 146684981 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 1157.4 | ALogp: | 3.7 |
| HBD: | 7 | HBA: | 20 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 292.0 | Aromatic Rings: | 9 |
| Heavy Atoms: | 82 | QED Weighted: | 0.076 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.648 | MDCK Permeability: | 0.00049438 |
| Pgp-inhibitor: | 0.975 | Pgp-substrate: | 1 |
| Human Intestinal Absorption (HIA): | 0.083 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.225 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 87.54% |
| Volume Distribution (VD): | 1.183 | Fu: | 6.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0 | CYP1A2-substrate: | 0.298 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.647 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.001 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.055 |
| CYP3A4-inhibitor: | 0.916 | CYP3A4-substrate: | 0.93 |
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ADMET: Excretion
| Clearance (CL): | 4.473 | Half-life (T1/2): | 0.142 |
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ADMET: Toxicity
| hERG Blockers: | 0.345 | Human Hepatotoxicity (H-HT): | 0.974 |
| Drug-inuced Liver Injury (DILI): | 0.989 | AMES Toxicity: | 0.951 |
| Rat Oral Acute Toxicity: | 0.763 | Maximum Recommended Daily Dose: | 0.988 |
| Skin Sensitization: | 0.139 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.004 |
| Respiratory Toxicity: | 0.977 |
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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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