Natural Product: ENC004604

NPs Basic Information

Download MOL File
Name
Isoaspergilline A
Molecular Formula C18H21NO3
IUPAC Name*
3-hydroxy-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one
SMILES
C=CC(C)(C)C1(O)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1
InChI
InChI=1S/C18H21NO3/c1-6-16(2,3)18(21)12-7-8-13-11(14(12)19-15(18)20)9-10-17(4,5)22-13/h6-10,21H,1H2,2-5H3,(H,19,20)/t18-/m0/s1
InChIKey
JXMMJTQLCXASHK-SFHVURJKSA-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: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: 2,2-dimethyl-1-benzopyran

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: 299.37 ALogp: 3.2
HBD: 2 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 58.6 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.812

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.538 MDCK Permeability: 0.00002420
Pgp-inhibitor: 0.889 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.047 20% Bioavailability (F20%): 0.022
30% Bioavailability (F30%): 0.012

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.49 Plasma Protein Binding (PPB): 91.52%
Volume Distribution (VD): 1.664 Fu: 3.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.297 CYP1A2-substrate: 0.403
CYP2C19-inhibitor: 0.219 CYP2C19-substrate: 0.877
CYP2C9-inhibitor: 0.266 CYP2C9-substrate: 0.429
CYP2D6-inhibitor: 0.585 CYP2D6-substrate: 0.403
CYP3A4-inhibitor: 0.759 CYP3A4-substrate: 0.847

ADMET: Excretion

Clearance (CL): 1.081 Half-life (T1/2): 0.196

ADMET: Toxicity

hERG Blockers: 0.036 Human Hepatotoxicity (H-HT): 0.38
Drug-inuced Liver Injury (DILI): 0.134 AMES Toxicity: 0.037
Rat Oral Acute Toxicity: 0.866 Maximum Recommended Daily Dose: 0.861
Skin Sensitization: 0.105 Carcinogencity: 0.832
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.954
*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.