SCS-C002650
4β-hydroxyxylaranol B
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Guaiane sesquiterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
unidentified phylum Ascomycota
(NA)
Original source name: Unknown-fungus j3|unidentified species of Phylum Ascomycota
Dongzhaigang
DOI:
10.1007/s12272-014-0448-8
· Archives of Pharmacal Research
Unknown-fungus j3
(NA)
Original source name: Unknown-fungus j3|unidentified species of Phylum Ascomycota
Dongzhaigang
DOI:
10.1007/s12272-014-0448-8
· Archives of Pharmacal Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
272.4 Da
Threshold ≤ 500
ALogP
1.06
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H28O4
Molecular Weight:
272.3850 Da
SMILES:
CC(O)(CO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@](C)(O)[C@H]2C1
InChIKey:
YPCHDQUGYDAPIS-XSPWGMTDSA-N
InChI:
InChI=1S/C15H28O4/c1-13(17)6-4-10(15(3,19)9-16)8-12-11(13)5-7-14(12,2)18/h10-12,16-19H,4-9H2,1-3H3/t10-,11-,12-,13+,14-,15?/m0/s1
Calculated Properties
ALogP:
1.058 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
6
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002650
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Guaiane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.