Natural Product: ENC002280

NPs Basic Information

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Name
Sydowic acid
Molecular Formula C15H20O4
IUPAC Name*
3-hydroxy-4-[(2S)-2,6,6-trimethyloxan-2-yl]benzoic acid
SMILES
C[C@]1(CCCC(O1)(C)C)C2=C(C=C(C=C2)C(=O)O)O
InChI
InChI=1S/C15H20O4/c1-14(2)7-4-8-15(3,19-14)11-6-5-10(13(17)18)9-12(11)16/h5-6,9,16H,4,7-8H2,1-3H3,(H,17,18)/t15-/m0/s1
InChIKey
PPKSRWBBMMEDGG-HNNXBMFYSA-N
Synonyms
Sydowic acid; Sydwic acid; (-)-Sydowic acid; Sydowic acid, (S)-; Sydowic acid, (-)-; 67JVJ33ETN; 3-Hydroxy-4-((2S)-tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)benzoic acid; Benzoic acid, 3-hydroxy-4-((2S)-tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-; 55708-43-5; UNII-67JVJ33ETN
CAS 55708-43-5
PubChem CID 14197386
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 264.32 ALogp: 2.4
HBD: 2 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.845

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.803 MDCK Permeability: 0.00002150
Pgp-inhibitor: 0.004 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.042
30% Bioavailability (F30%): 0.327

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.081 Plasma Protein Binding (PPB): 83.18%
Volume Distribution (VD): 0.554 Fu: 29.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.85
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.089
CYP2C9-inhibitor: 0.121 CYP2C9-substrate: 0.22
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.125
CYP3A4-inhibitor: 0.056 CYP3A4-substrate: 0.136

ADMET: Excretion

Clearance (CL): 5.801 Half-life (T1/2): 0.86

ADMET: Toxicity

hERG Blockers: 0.043 Human Hepatotoxicity (H-HT): 0.45
Drug-inuced Liver Injury (DILI): 0.934 AMES Toxicity: 0.053
Rat Oral Acute Toxicity: 0.148 Maximum Recommended Daily Dose: 0.028
Skin Sensitization: 0.213 Carcinogencity: 0.134
Eye Corrosion: 0.014 Eye Irritation: 0.618
Respiratory Toxicity: 0.144
*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.