NPs Basic Information

Name
4-deoxytetrahydrobostrycin
Molecular Formula C16H22O7
IUPAC Name*
2-(2,3-dihydroxy-3-methylbutyl)-4,5,8-trihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILES
COc1cc(O)c2c(c1O)C(O)CC(CC(O)C(C)(C)O)C2=O
InChI
InChI=1S/C16H22O7/c1-16(2,22)11(19)5-7-4-8(17)13-12(14(7)20)9(18)6-10(23-3)15(13)21/h6-8,11,17-19,21-22H,4-5H2,1-3H3/t7-,8-,11-/m1/s1
InChIKey
YVJORRAYNSPCJN-SOCHQFKDSA-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: 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: 326.35 ALogp: 0.9
HBD: 5 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 127.5 Aromatic Rings: 2
Heavy Atoms: 23 QED Weighted: 0.527

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.267 MDCK Permeability: 0.00000435
Pgp-inhibitor: 0.002 Pgp-substrate: 0.699
Human Intestinal Absorption (HIA): 0.854 20% Bioavailability (F20%): 0.745
30% Bioavailability (F30%): 0.836

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.223 Plasma Protein Binding (PPB): 45.13%
Volume Distribution (VD): 0.896 Fu: 49.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.02 CYP1A2-substrate: 0.07
CYP2C19-inhibitor: 0.01 CYP2C19-substrate: 0.313
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.328
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.174
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.173

ADMET: Excretion

Clearance (CL): 8.035 Half-life (T1/2): 0.626

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.104
Drug-inuced Liver Injury (DILI): 0.557 AMES Toxicity: 0.386
Rat Oral Acute Toxicity: 0.104 Maximum Recommended Daily Dose: 0.085
Skin Sensitization: 0.712 Carcinogencity: 0.024
Eye Corrosion: 0.003 Eye Irritation: 0.02
Respiratory Toxicity: 0.112
*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.