NPs Basic Information

Name
Lobophorin A
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
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
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
InChIKey
BFIFMYVVBKSDFE-SRGKFFENSA-N
Synonyms
Lobophorin A
CAS NA
PubChem CID 146684981
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesterterpenoids
          • Direct Parent: Sesterterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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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

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

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 87.54%
Volume Distribution (VD): 1.183 Fu: 6.55%

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

ADMET: Excretion

Clearance (CL): 4.473 Half-life (T1/2): 0.142

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
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.