Natural Product: ENC002187

NPs Basic Information

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Name
Sydowic acid, (+)-
Molecular Formula C15H20O4
IUPAC Name*
3-hydroxy-4-[(2R)-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-/m1/s1
InChIKey
PPKSRWBBMMEDGG-OAHLLOKOSA-N
Synonyms
Sydowic acid, (R)-; Sydowic acid, (+)-; 8UAK634V59; 3-Hydroxy-4-((2R)-tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)benzoic acid; Benzoic acid, 3-hydroxy-4-((2R)-tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-; Benzoic acid, 3-hydroxy-4-(tetrahydro-2,6,6-trimethyl-2H-pyran-2-yl)-, (R)-; 120442-16-2; (+)-Sydowic acid; R)-(+)-sydowic acid; (R)-(+)-sydowic acid; UNII-8UAK634V59; CHEMBL4519267
CAS 120442-16-2
PubChem CID 11737144
ChEMBL ID CHEMBL4519267
*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: -4.804 MDCK Permeability: 0.00002190
Pgp-inhibitor: 0.004 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.062 Plasma Protein Binding (PPB): 89.83%
Volume Distribution (VD): 0.475 Fu: 12.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.033 CYP1A2-substrate: 0.804
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.066
CYP2C9-inhibitor: 0.201 CYP2C9-substrate: 0.27
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.118
CYP3A4-inhibitor: 0.053 CYP3A4-substrate: 0.125

ADMET: Excretion

Clearance (CL): 3.159 Half-life (T1/2): 0.874

ADMET: Toxicity

hERG Blockers: 0.039 Human Hepatotoxicity (H-HT): 0.373
Drug-inuced Liver Injury (DILI): 0.942 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.056 Maximum Recommended Daily Dose: 0.012
Skin Sensitization: 0.118 Carcinogencity: 0.063
Eye Corrosion: 0.008 Eye Irritation: 0.811
Respiratory Toxicity: 0.028
*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
ENC002280 1.000 D0N0RU 0.344
ENC005925 0.695 D0C4YC 0.290
ENC004192 0.609 D01CKY 0.290
ENC004190 0.569 D01WJL 0.290
ENC004186 0.565 D0D0GV 0.272
ENC004350 0.431 D07HBX 0.258
ENC000002 0.404 D0W6DG 0.253
ENC000296 0.383 D04BCW 0.253
ENC001626 0.373 D03XES 0.250
ENC001090 0.358 D0BA6T 0.250
*Note: the compound similarity was calculated by RDKIT.