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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002187 1.000 D0N0RU 0.344
ENC005925 0.695 D0C4YC 0.290
ENC003790 0.651 D01CKY 0.290
ENC004192 0.609 D01WJL 0.290
ENC004193 0.609 D0D0GV 0.272
ENC004190 0.569 D07HBX 0.258
ENC004191 0.569 D0W6DG 0.253
ENC003405 0.565 D04BCW 0.253
ENC004187 0.565 D03XES 0.250
ENC004186 0.565 D0BA6T 0.250
*Note: the compound similarity was calculated by RDKIT.