Natural Product: ENC003045

NPs Basic Information

Download MOL File
Name
(5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-hydroxy-5-[(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]furan-2-one
Molecular Formula C27H28O6
IUPAC Name*
(5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-hydroxy-5-[(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]furan-2-one
SMILES
CC1(CCC2=CC(=C(C=C2O1)O)/C=C\3/C(=C(C(=O)O3)C4=CC5=C(C=C4)OC(CC5)(C)C)O)C
InChI
InChI=1S/C27H28O6/c1-26(2)9-7-15-11-17(5-6-20(15)32-26)23-24(29)22(31-25(23)30)13-18-12-16-8-10-27(3,4)33-21(16)14-19(18)28/h5-6,11-14,28-29H,7-10H2,1-4H3/b22-13-
InChIKey
XLEVGQVQFXMEHD-XKZIYDEJSA-N
Synonyms
Aspulvinone C; 55215-35-5
CAS NA
PubChem CID 90473410
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 448.5 ALogp: 4.9
HBD: 2 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 85.2 Aromatic Rings: 5
Heavy Atoms: 33 QED Weighted: 0.576

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.372 MDCK Permeability: 0.00001770
Pgp-inhibitor: 1 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.947

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.084 Plasma Protein Binding (PPB): 99.97%
Volume Distribution (VD): 0.43 Fu: 0.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.228 CYP1A2-substrate: 0.834
CYP2C19-inhibitor: 0.797 CYP2C19-substrate: 0.383
CYP2C9-inhibitor: 0.834 CYP2C9-substrate: 0.953
CYP2D6-inhibitor: 0.266 CYP2D6-substrate: 0.653
CYP3A4-inhibitor: 0.863 CYP3A4-substrate: 0.582

ADMET: Excretion

Clearance (CL): 2.956 Half-life (T1/2): 0.062

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.757
Drug-inuced Liver Injury (DILI): 0.359 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.286 Maximum Recommended Daily Dose: 0.909
Skin Sensitization: 0.108 Carcinogencity: 0.364
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.568
*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.