Natural Product: ENC002739

NPs Basic Information

Download MOL File
Name
Pestalotiollide A
Molecular Formula C21H22O7
IUPAC Name*
2-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-6-hydroxy-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
SMILES
CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)[C@H]([C@H](C(=C)C)O)O)OC)C(=O)OC2
InChI
InChI=1S/C21H22O7/c1-10(2)17(23)18(24)13-5-6-15-16(20(13)26-4)21(25)27-9-12-7-11(3)8-14(22)19(12)28-15/h5-8,17-18,22-24H,1,9H2,2-4H3/t17-,18+/m0/s1
InChIKey
HHLSDNCZICXJDV-ZWKOTPCHSA-N
Synonyms
Pestalotiollide A
CAS NA
PubChem CID 52920649
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Ethers
          • Direct Parent: Diarylethers

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: 386.4 ALogp: 2.6
HBD: 3 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 105.0 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.54

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.048 MDCK Permeability: 0.00001310
Pgp-inhibitor: 0.01 Pgp-substrate: 0.111
Human Intestinal Absorption (HIA): 0.037 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.108 Plasma Protein Binding (PPB): 92.73%
Volume Distribution (VD): 1.119 Fu: 6.82%

ADMET: Metabolism

CYP1A2-inhibitor: 0.71 CYP1A2-substrate: 0.784
CYP2C19-inhibitor: 0.272 CYP2C19-substrate: 0.407
CYP2C9-inhibitor: 0.324 CYP2C9-substrate: 0.55
CYP2D6-inhibitor: 0.468 CYP2D6-substrate: 0.248
CYP3A4-inhibitor: 0.203 CYP3A4-substrate: 0.289

ADMET: Excretion

Clearance (CL): 10.101 Half-life (T1/2): 0.58

ADMET: Toxicity

hERG Blockers: 0.044 Human Hepatotoxicity (H-HT): 0.014
Drug-inuced Liver Injury (DILI): 0.324 AMES Toxicity: 0.369
Rat Oral Acute Toxicity: 0.886 Maximum Recommended Daily Dose: 0.934
Skin Sensitization: 0.557 Carcinogencity: 0.392
Eye Corrosion: 0.003 Eye Irritation: 0.385
Respiratory Toxicity: 0.675
*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.