Natural Product: ENC001847

NPs Basic Information

Download MOL File
Name
Piericidin A
Molecular Formula C25H37NO4
IUPAC Name*
2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one
SMILES
C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O
InChI
InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1
InChIKey
BBLGCDSLCDDALX-LKGBESRRSA-N
Synonyms
Piericidin A; Piericidin A1; Shaoguanmycin B; 2738-64-9; Piericidine A; SN 198E; 8VT513UJ9R; CHEMBL272733; 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one; Piericidin; BRN 1555726; UNII-8VT513UJ9R; AR 054; PIERICIDINA; (+)-piericidin A1; 4-Pyridinol, 2-(10-hydroxy-3,7,9,11-tetramethyl-2,5,7,11-tridecatetraenyl)-5,6-dimethoxy-3-methyl-, (R-(R*,R*-(all-E)))-; MEGxm0_000313; PIERICIDIN A, (+)-; SCHEMBL18941698; SCHEMBL19717606; ACon0_001227; ACon1_001455; DTXSID80880044; SN-198E; CHEBI:138511; HQH; BDBM50411905; ZINC14655907; NCGC00180489-01; 2,6,9,11-Tridecatetraen-4-ol, 13-(4-hydroxy-5,6-dimethoxy-3-methyl-2-pyridyl)-3,5,7,11-tetramethyl-, (all-E)-(4R,5R)-; 4-Pyridinol, 2-((2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyl-2,5,7,11-tridecatetraenyl)-5,6-dimethoxy-3-methyl-; HY-114936; CS-0064672; J-016753; Q7191888; BRD-K73581776-001-01-6; Piericidin A from Streptomyces mobaraensis, >=90.0% (HPLC), liquid, green-yellow; 19855-42-6; 2-[(2E,5E,7E,11E)-10R-hydroxy-3,7,9R,11-tetramethyl-2,5,7,11-tridecatetraen-1-yl]-5,6-dimethoxy-3-methyl-4-pyridinol; 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-5,6-dimethoxy-3-methylpyridin-4-ol; 4-PYRIDINOL, 2-((2E,5E,7E,9R,10R,11E)-10-HYDROXY-3,7,9,11-TETRAMETHYL-2,5,7,11-TRIDECATETRAEN-1-YL)-5,6-DIMETHOXY-3-METHYL-
CAS 2738-64-9
PubChem CID 6437838
ChEMBL ID CHEMBL272733
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 415.6 ALogp: 6.1
HBD: 2 HBA: 5
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 67.8 Aromatic Rings: 1
Heavy Atoms: 30 QED Weighted: 0.398

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.655 MDCK Permeability: 0.00001230
Pgp-inhibitor: 0.018 Pgp-substrate: 0.546
Human Intestinal Absorption (HIA): 0.027 20% Bioavailability (F20%): 0.026
30% Bioavailability (F30%): 0.024

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.033 Plasma Protein Binding (PPB): 96.93%
Volume Distribution (VD): 0.366 Fu: 1.62%

ADMET: Metabolism

CYP1A2-inhibitor: 0.389 CYP1A2-substrate: 0.954
CYP2C19-inhibitor: 0.738 CYP2C19-substrate: 0.87
CYP2C9-inhibitor: 0.725 CYP2C9-substrate: 0.967
CYP2D6-inhibitor: 0.896 CYP2D6-substrate: 0.899
CYP3A4-inhibitor: 0.914 CYP3A4-substrate: 0.752

ADMET: Excretion

Clearance (CL): 3.943 Half-life (T1/2): 0.553

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.184
Drug-inuced Liver Injury (DILI): 0.547 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.026 Maximum Recommended Daily Dose: 0.839
Skin Sensitization: 0.948 Carcinogencity: 0.017
Eye Corrosion: 0.004 Eye Irritation: 0.264
Respiratory Toxicity: 0.113
*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.