Natural Product: ENC000928

NPs Basic Information

Download MOL File
Name
Talaromycin B
Molecular Formula C12H22O4
IUPAC Name*
(3S,4S,6R,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol
SMILES
CC[C@@H]1CC[C@@]2(C[C@@H]([C@H](CO2)CO)O)OC1
InChI
InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3/t9-,10+,11+,12-/m1/s1
InChIKey
VDWRKBZMQNPUOB-NOOOWODRSA-N
Synonyms
Talaromycin B; (-)-Talaromycin B; 83780-27-2; BE3756MH6J; 1,7-Dioxaspiro(5.5)undecane-3-methanol, 9-ethyl-4-hydroxy-, (3S,4S,6R,9R)-; (3S,4S,6R,9R)-9-ETHYL-3-(HYDROXYMETHYL)-1,7-DIOXASPIRO[5.5]UNDECAN-4-OL; TALAROMYCIN-B; UNII-BE3756MH6J; SCHEMBL10566018; DTXSID90232636; (3R,6R,8S,9S)-3-ETHYL-9-(HYDROXYMETHYL)-5,11-DIOXASPIRO(5.5)UNDECAN-8-OL; (3S,4S,6R,9R)-9-ETHYL-4-HYDROXY-1,7-DIOXASPIRO(5.5)UNDECANE-3-METHANOL; 1,7-DIOXASPIRO(5.5)UNDECANE-3-METHANOL, 9-ETHYL-4-HYDROXY-, (3S-(3.ALPHA.,4.BETA.,6.ALPHA.(S*)))-(3S,4S,6R,9R)-9-ETHYL-4-HYDROXY-1,7-DIOXASPIRO(5.5)UNDECANE-3-METHANOL
CAS 83780-27-2
PubChem CID 158569
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Ethers
          • Direct Parent: Ketals

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: 230.3 ALogp: 1.2
HBD: 2 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 58.9 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.751

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.676 MDCK Permeability: 0.00004910
Pgp-inhibitor: 0.002 Pgp-substrate: 0.665
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.148
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.333 Plasma Protein Binding (PPB): 23.54%
Volume Distribution (VD): 1.591 Fu: 64.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.763
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.809
CYP2C9-inhibitor: 0.011 CYP2C9-substrate: 0.073
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.198
CYP3A4-inhibitor: 0.017 CYP3A4-substrate: 0.318

ADMET: Excretion

Clearance (CL): 11.509 Half-life (T1/2): 0.71

ADMET: Toxicity

hERG Blockers: 0.097 Human Hepatotoxicity (H-HT): 0.286
Drug-inuced Liver Injury (DILI): 0.048 AMES Toxicity: 0.153
Rat Oral Acute Toxicity: 0.015 Maximum Recommended Daily Dose: 0.469
Skin Sensitization: 0.948 Carcinogencity: 0.815
Eye Corrosion: 0.857 Eye Irritation: 0.988
Respiratory Toxicity: 0.355
*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
ENC000927 1.000 D04VIS 0.215
ENC004715 0.574 D0HR8Z 0.197
ENC002228 0.250 D0KR5B 0.196
ENC004001 0.250 D0D1SG 0.196
ENC004545 0.234 D0I1LH 0.194
ENC005832 0.229 D0Z4EI 0.194
ENC005945 0.228 D04QNO 0.191
ENC003798 0.225 D0Y7IU 0.191
ENC003906 0.224 D00ZTD 0.190
ENC002918 0.224 D0U3CR 0.185
*Note: the compound similarity was calculated by RDKIT.