Natural Product: ENC000402

NPs Basic Information

Download MOL File
Name
3-Buten-2-OL
Molecular Formula C4H8O
IUPAC Name*
but-3-en-2-ol
SMILES
CC(C=C)O
InChI
InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3
InChIKey
MKUWVMRNQOOSAT-UHFFFAOYSA-N
Synonyms
3-BUTEN-2-OL; 598-32-3; but-3-en-2-ol; 1-Buten-3-ol; Methyl vinylcarbinol; 3-Butene-2-ol; 3-Hydroxy-1-butene; Propenol, 1-methyl; Methyl vinyl carbinol; 1-Methyl-2-propenol; 1-Methylallyl alcohol; alpha-Methylallyl alcohol; EINECS 209-929-8; NSC 17481; BRN 1361410; AI3-28424; Methylvinylcarbinol; 1-butene-3-ol; MFCD00004543; 2-hydroxy-3-butene; but-1-en-3-ol; CH2=CHCH(OH)CH3; 3-Buten-2-ol, 97%; (R/S)-but-3-en-2-ol; 3-01-00-01892 (Beilstein Handbook Reference); WLN: QY1&U2; (+/-)-3-buten-2-ol; AMY1257; DTXSID00862266; 3-Buten-2-ol, analytical standard; NSC17481; NSC-17481; AKOS005206749; DB-000893; B0695; CS-0226550; FT-0615264; FT-0622921; 3-Buten-2-ol 100 microg/mL in Acetonitrile; EN300-123730; W13854
CAS 598-32-3
PubChem CID 11716
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Secondary 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: 72.11 ALogp: 0.6
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 5 QED Weighted: 0.457

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.246 MDCK Permeability: 0.00003020
Pgp-inhibitor: 0 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.646

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.992 Plasma Protein Binding (PPB): 32.01%
Volume Distribution (VD): 1.18 Fu: 62.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.135 CYP1A2-substrate: 0.58
CYP2C19-inhibitor: 0.043 CYP2C19-substrate: 0.858
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.719
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.558
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.29

ADMET: Excretion

Clearance (CL): 5.735 Half-life (T1/2): 0.818

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.032
Drug-inuced Liver Injury (DILI): 0.027 AMES Toxicity: 0.033
Rat Oral Acute Toxicity: 0.763 Maximum Recommended Daily Dose: 0.088
Skin Sensitization: 0.105 Carcinogencity: 0.046
Eye Corrosion: 0.177 Eye Irritation: 0.986
Respiratory Toxicity: 0.14
*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
ENC004318 0.308 D08QGD 0.250
ENC000529 0.296 D00ZOF 0.250
ENC000057 0.294 D0R3QY 0.214
ENC000906 0.269 D09PUL 0.200
ENC000037 0.263 D0X2MB 0.143
ENC001011 0.263 D05TMQ 0.136
ENC000010 0.263 D00AMQ 0.133
ENC000016 0.263 D04EYC 0.132
ENC000590 0.258 D02OAV 0.130
ENC001709 0.241 D0LG8E 0.128
*Note: the compound similarity was calculated by RDKIT.