Natural Product: ENC004399

NPs Basic Information

Download MOL File
Name
Didymelol C
Molecular Formula C10H12O4
IUPAC Name*
(1S,2R,4R)-1,2,3,4-tetrahydronaphthalene-1,2,4,8-tetrol
SMILES
C1[C@H]([C@H](C2=C([C@@H]1O)C=CC=C2O)O)O
InChI
InChI=1S/C10H12O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,7-8,10-14H,4H2/t7-,8-,10-/m1/s1
InChIKey
BOORRODXIRDJFF-NQMVMOMDSA-N
Synonyms
Didymelol C
CAS NA
PubChem CID 156582509
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Tetralins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Tetralins

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: 196.2 ALogp: -0.6
HBD: 4 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 80.9 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.49

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.201 MDCK Permeability: 0.00000391
Pgp-inhibitor: 0.001 Pgp-substrate: 0.944
Human Intestinal Absorption (HIA): 0.032 20% Bioavailability (F20%): 0.654
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.379 Plasma Protein Binding (PPB): 23.29%
Volume Distribution (VD): 3.149 Fu: 71.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.041 CYP1A2-substrate: 0.073
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.657
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.923
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.24
CYP3A4-inhibitor: 0.003 CYP3A4-substrate: 0.11

ADMET: Excretion

Clearance (CL): 4.252 Half-life (T1/2): 0.669

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.071
Drug-inuced Liver Injury (DILI): 0.142 AMES Toxicity: 0.295
Rat Oral Acute Toxicity: 0.719 Maximum Recommended Daily Dose: 0.959
Skin Sensitization: 0.731 Carcinogencity: 0.041
Eye Corrosion: 0.005 Eye Irritation: 0.833
Respiratory Toxicity: 0.242
*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.