SCS-C002633
2α-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
0.91
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:
C[C@@H]1C[C@H](O)[C@H]2[C@@H]1C[C@@H](C(C)(O)CO)CC[C@@]2(C)O
InChIKey:
RDBZPQHLQRBYGV-IKESMJNGSA-N
InChI:
InChI=1S/C15H28O4/c1-9-6-12(17)13-11(9)7-10(15(3,19)8-16)4-5-14(13,2)18/h9-13,16-19H,4-8H2,1-3H3/t9-,10+,11-,12+,13-,14-,15?/m1/s1
Calculated Properties
ALogP:
0.914 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:
7
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002633
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.