Natural Product: ENC005399

NPs Basic Information

Download MOL File
Name
avertoxin A
Molecular Formula C27H36O7
IUPAC Name*
6-[6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one
SMILES
CCC1OC2OC(C=CC=CC=Cc3oc(=O)cc(OCC=C(C)C)c3C)C(O)C2(C)C1(C)O
InChI
InChI=1S/C27H36O7/c1-7-22-27(6,30)26(5)24(29)20(33-25(26)34-22)13-11-9-8-10-12-19-18(4)21(16-23(28)32-19)31-15-14-17(2)3/h8-14,16,20,22,24-25,29-30H,7,15H2,1-6H3/b9-8+,12-10+,13-11+/t20-,22-,24+,25+,26+,27+/m1/s1
InChIKey
XRHRBPSOJYHQQK-KOFRSBIISA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Furofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Furofurans

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: 472.58 ALogp: 4.1
HBD: 2 HBA: 7
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 98.4 Aromatic Rings: 3
Heavy Atoms: 34 QED Weighted: 0.419

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.896 MDCK Permeability: 0.00001550
Pgp-inhibitor: 0.971 Pgp-substrate: 0.935
Human Intestinal Absorption (HIA): 0.175 20% Bioavailability (F20%): 0.025
30% Bioavailability (F30%): 0.627

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.106 Plasma Protein Binding (PPB): 84.60%
Volume Distribution (VD): 2.357 Fu: 6.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.033 CYP1A2-substrate: 0.34
CYP2C19-inhibitor: 0.057 CYP2C19-substrate: 0.707
CYP2C9-inhibitor: 0.055 CYP2C9-substrate: 0.081
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.659
CYP3A4-inhibitor: 0.079 CYP3A4-substrate: 0.488

ADMET: Excretion

Clearance (CL): 13.728 Half-life (T1/2): 0.176

ADMET: Toxicity

hERG Blockers: 0.722 Human Hepatotoxicity (H-HT): 0.961
Drug-inuced Liver Injury (DILI): 0.302 AMES Toxicity: 0.499
Rat Oral Acute Toxicity: 0.357 Maximum Recommended Daily Dose: 0.934
Skin Sensitization: 0.503 Carcinogencity: 0.599
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.9
*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.