SCS-C000832
β-sitosterol 3 O [β-D-glucopyransyl (1→6) β-D-glucopyranoside]
Pathway: Terpenoids
Superclass: Steroids
Class: Stigmastane steroids
Glycoside
Chemical Structure
![Structure of β-sitosterol 3 O [β-D-glucopyransyl (1→6) β-D-glucopyranoside]](/scsmarinenp/static/images/structures/SCS-C000832.png)
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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
Heritiera littoralis
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Malvales
Family
Malvaceae
Genus
Heritiera
Species
Heritiera littoralis
Hainan Island
Pharmazie, 2003, 58(5), 363-364. || Journal of Chinese Pharmaceutical Sciences, 2004, 13(3), 214-216. || Chinese Traditional and Herbal Drugs, 2006, 37(1), 35-36. || Doctoral dissertation, 2004. || :, 2004.
Drug-likeness (Lipinski Ro5)
Molecular Weight
829.3 Da
Threshold ≤ 500
ALogP
12.27
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C52H92O7
Molecular Weight:
829.3010 Da
SMILES:
CCCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CC[C@@H](CC)C(C)C)C2)C1O
InChIKey:
RCSDCMGAOCXFPW-LVBCNXDGSA-N
InChI:
InChI=1S/C52H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(54)59-49-47(55)45(35-53)58-50(48(49)56)57-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)37(5)24-25-38(9-2)36(3)4/h26,36-38,40-45,47-50,53,55-56H,8-25,27-35H2,1-7H3/t37-,38-,40+,41+,42-,43?,44?,45?,47?,48?,49?,50?,51+,52-/m1/s1
Calculated Properties
ALogP:
12.271 lipophilicity
TPSA:
105.45 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
25
Ring Count:
5
(0 aromatic)
Chiral Centers:
14
Fsp³:
0.9423 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000832
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Stigmastane steroids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.