Natural Product: ENC000972

NPs Basic Information

Download MOL File
Name
Methyl 3-hydroxytetradecanoate
Molecular Formula C15H30O3
IUPAC Name*
methyl 3-hydroxytetradecanoate
SMILES
CCCCCCCCCCCC(CC(=O)OC)O
InChI
InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18-2/h14,16H,3-13H2,1-2H3
InChIKey
UOZZAMWODZQSOA-UHFFFAOYSA-N
Synonyms
Methyl 3-hydroxytetradecanoate; 55682-83-2; 3-Hydroxy Myristic Acid Methyl Ester; 104871-97-8; METHYL (+/-)-3-HYDROXYMYRISTATE; Tetradecanoic acid, 3-hydroxy-, methyl ester; 3-Hydroxytetradecanoic acid methyl ester, DL-beta-Hydroxymyristic acid methyl ester; METHYL3-HYDROXYTETRADECANOATE; R-(3)-Hydroxymyristic acid, methyl ester; SCHEMBL2504944; DTXSID50971039; BCP33009; MFCD00211257; SY314471; Tetradecanoic acid,3-hydroxy-,methyl ester; DB-052771; CS-0453577; FT-0640328; FT-0669878; FT-0669880; (S)-Methyl 3-hydroxytetradecanoate;Methyl (S)-3-Hydroxytetradecanoate
CAS 55682-83-2
PubChem CID 180523
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohols
          • Direct Parent: Fatty alcohols

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: 258.4 ALogp: 5.0
HBD: 1 HBA: 3
Rotatable Bonds: 13 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 0
Heavy Atoms: 18 QED Weighted: 0.414

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.621 MDCK Permeability: 0.00003000
Pgp-inhibitor: 0.533 Pgp-substrate: 0.571
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.986
30% Bioavailability (F30%): 0.962

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.976 Plasma Protein Binding (PPB): 93.47%
Volume Distribution (VD): 0.648 Fu: 4.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.86 CYP1A2-substrate: 0.603
CYP2C19-inhibitor: 0.497 CYP2C19-substrate: 0.429
CYP2C9-inhibitor: 0.391 CYP2C9-substrate: 0.867
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.077
CYP3A4-inhibitor: 0.213 CYP3A4-substrate: 0.111

ADMET: Excretion

Clearance (CL): 9.612 Half-life (T1/2): 0.625

ADMET: Toxicity

hERG Blockers: 0.068 Human Hepatotoxicity (H-HT): 0.046
Drug-inuced Liver Injury (DILI): 0.057 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.082
Skin Sensitization: 0.944 Carcinogencity: 0.103
Eye Corrosion: 0.911 Eye Irritation: 0.956
Respiratory Toxicity: 0.327
*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
ENC001217 0.806 D05ATI 0.492
ENC001313 0.786 D07ILQ 0.447
ENC001377 0.738 D0Z5SM 0.444
ENC001612 0.709 D0O1PH 0.415
ENC000260 0.704 D0P1RL 0.391
ENC000495 0.696 D0XN8C 0.380
ENC002092 0.689 D0G2KD 0.366
ENC000604 0.661 D0D9NY 0.361
ENC000549 0.639 D05QNO 0.361
ENC000560 0.629 D00AOJ 0.360
*Note: the compound similarity was calculated by RDKIT.