Natural Product: ENC005535

NPs Basic Information

Download MOL File
Name
(+)-(3R,4S)-4,5-Dihydroxymellein
Molecular Formula C10H10O5
IUPAC Name*
4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES
CC1OC(=O)c2c(O)ccc(O)c2C1O
InChI
InChI=1S/C10H10O5/c1-4-9(13)7-5(11)2-3-6(12)8(7)10(14)15-4/h2-4,9,11-13H,1H3/t4-,9-/m1/s1
InChIKey
UKOUEEGEHXWHHO-ALFREKQPSA-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: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Hydroxybenzoic acid deriv

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: 210.19 ALogp: 0.7
HBD: 3 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.441

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.084 MDCK Permeability: 0.00000838
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.018 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.429

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.405 Plasma Protein Binding (PPB): 77.49%
Volume Distribution (VD): 0.813 Fu: 30.48%

ADMET: Metabolism

CYP1A2-inhibitor: 0.484 CYP1A2-substrate: 0.719
CYP2C19-inhibitor: 0.058 CYP2C19-substrate: 0.15
CYP2C9-inhibitor: 0.065 CYP2C9-substrate: 0.803
CYP2D6-inhibitor: 0.27 CYP2D6-substrate: 0.281
CYP3A4-inhibitor: 0.064 CYP3A4-substrate: 0.153

ADMET: Excretion

Clearance (CL): 11.32 Half-life (T1/2): 0.82

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.105
Drug-inuced Liver Injury (DILI): 0.703 AMES Toxicity: 0.249
Rat Oral Acute Toxicity: 0.044 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.141 Carcinogencity: 0.092
Eye Corrosion: 0.006 Eye Irritation: 0.785
Respiratory Toxicity: 0.156
*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.