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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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:

*Note: the compound similarity was calculated by RDKIT.