NPs Basic Information
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Name |
Lobophorin E
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| Molecular Formula | C61H90N2O20 | |
| IUPAC Name* |
methyl N-[(2R,3R,4S,6R)-6-[[(1S,3R,6S,9S,13S,16S,17S,18S,20S,21R,22S)-23-hydroxy-17-[(2R,4R,5S,6S)-5-hydroxy-4-[(2S,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-3,4,8,12,18,20,22-heptamethyl-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-dimethyl-4-nitrooxan-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(=CC[C@@H](C(=C[C@@H]4C=C([C@@H](C[C@@]45C(=O)C(=C3O)C(=O)O5)C)C)C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)[N+](=O)[O-])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/C61H90N2O20/c1-27-15-18-42(79-47-26-59(11,63(71)72)54(36(10)78-47)62-58(70)74-14)29(3)21-37-20-28(2)32(6)25-61(37)56(68)48(57(69)83-61)55(67)60(12)39(27)17-16-38-49(60)30(4)19-31(5)51(38)81-46-24-43(50(66)33(7)75-46)80-44-23-41(65)53(35(9)77-44)82-45-22-40(64)52(73-13)34(8)76-45/h15-17,20-21,30-47,49-54,64-67H,18-19,22-26H2,1-14H3,(H,62,70)/t30-,31-,32+,33-,34-,35-,36+,37-,38-,39-,40+,41+,42-,43+,44-,45+,46-,47-,49+,50-,51-,52-,53-,54-,59-,60+,61-/m0/s1
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| InChIKey |
OARQKMNMTSJVDS-TUEPBSDPSA-N
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| Synonyms |
Lobophorin E
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| CAS | NA | |
| PubChem CID | 139587213 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 1171.4 | ALogp: | 6.2 |
| HBD: | 5 | HBA: | 20 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 292.0 | Aromatic Rings: | 9 |
| Heavy Atoms: | 83 | QED Weighted: | 0.048 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.714 | MDCK Permeability: | 0.00047506 |
| Pgp-inhibitor: | 0.988 | Pgp-substrate: | 1 |
| Human Intestinal Absorption (HIA): | 0.091 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.36 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 83.46% |
| Volume Distribution (VD): | 1.042 | Fu: | 8.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0 | CYP1A2-substrate: | 0.955 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.552 |
| CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.031 |
| CYP3A4-inhibitor: | 0.929 | CYP3A4-substrate: | 0.928 |
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ADMET: Excretion
| Clearance (CL): | 12.235 | Half-life (T1/2): | 0.011 |
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ADMET: Toxicity
| hERG Blockers: | 0.46 | Human Hepatotoxicity (H-HT): | 0.948 |
| Drug-inuced Liver Injury (DILI): | 0.98 | AMES Toxicity: | 0.977 |
| Rat Oral Acute Toxicity: | 0.972 | Maximum Recommended Daily Dose: | 0.995 |
| Skin Sensitization: | 0.201 | Carcinogencity: | 0.081 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.004 |
| Respiratory Toxicity: | 0.988 |
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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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