NPs Basic Information

Name
sydowianumol C
Molecular Formula C16H20O2
IUPAC Name*
2-hydroxy-6-nona-1,3-dienylbenzaldehyde
SMILES
CCCCCC=CC=Cc1cccc(O)c1C=O
InChI
InChI=1S/C16H20O2/c1-2-3-4-5-6-7-8-10-14-11-9-12-16(18)15(14)13-17/h6-13,18H,2-5H2,1H3/b7-6+,10-8+
InChIKey
UMWFWWKJDGOHHN-LQPGMRSMSA-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Hydroxybenzaldehydes

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: 244.33 ALogp: 4.4
HBD: 1 HBA: 2
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.421

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.784 MDCK Permeability: 0.00002520
Pgp-inhibitor: 0.001 Pgp-substrate: 0.022
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.036
30% Bioavailability (F30%): 0.125

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.804 Plasma Protein Binding (PPB): 97.47%
Volume Distribution (VD): 3.395 Fu: 1.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.972 CYP1A2-substrate: 0.763
CYP2C19-inhibitor: 0.756 CYP2C19-substrate: 0.448
CYP2C9-inhibitor: 0.603 CYP2C9-substrate: 0.96
CYP2D6-inhibitor: 0.547 CYP2D6-substrate: 0.908
CYP3A4-inhibitor: 0.621 CYP3A4-substrate: 0.177

ADMET: Excretion

Clearance (CL): 3.264 Half-life (T1/2): 0.468

ADMET: Toxicity

hERG Blockers: 0.356 Human Hepatotoxicity (H-HT): 0.418
Drug-inuced Liver Injury (DILI): 0.146 AMES Toxicity: 0.827
Rat Oral Acute Toxicity: 0.788 Maximum Recommended Daily Dose: 0.82
Skin Sensitization: 0.973 Carcinogencity: 0.633
Eye Corrosion: 0.849 Eye Irritation: 0.988
Respiratory Toxicity: 0.919
*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.