SCS-C007712
sokotrasterol sulfate
Pathway: Terpenoids
Superclass: Steroids
Class: Ergostane steroids
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
Topsentia sp.
(marine sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Suberitida
Family
Halichondriidae
Genus
Topsentia
Species
NA
South China Sea
DOI:
10.1002/cbdv.202500265
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
734.9 Da
Threshold ≤ 500
ALogP
2.06
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
12
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C31H51NaO12S3-2
Molecular Weight:
734.9280 Da
SMILES:
C/C(=C\C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C(C)C.[Na+]
InChIKey:
GVKHECOMQHOYEB-CYOKOKIMSA-K
InChI:
InChI=1S/C31H54O12S3.Na/c1-18(2)29(5,6)20(4)10-9-19(3)22-11-12-23-21-15-26(41-44(32,33)34)25-16-27(42-45(35,36)37)28(43-46(38,39)40)17-31(25,8)24(21)13-14-30(22,23)7;/h10,18-19,21-28H,9,11-17H2,1-8H3,(H,32,33,34)(H,35,36,37)(H,38,39,40);/q;+1/p-3/b20-10+;/t19-,21+,22-,23+,24+,25-,26+,27+,28+,30-,31-;/m1./s1
Calculated Properties
ALogP:
2.060 lipophilicity
TPSA:
199.29 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
12
Rotatable Bonds:
11
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.9355 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007712
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Other specified activity | IC50 | spontaneous synchronized Ca2+ oscillations (SCOs) frequency | 6.5 μM | 10.1002/cbdv.202500265 Chemistry & Biodiversity |
| Other specified activity | IC50 | spontaneous synchronized Ca2+ oscillations (SCOs) amplitude | 12.8 μM | 10.1002/cbdv.202500265 Chemistry & Biodiversity |
| Neuroprotective / Neuromodulatory | IC50 | 4-AP-induced overactive SCOs frequency | 3.8 μM | 10.1002/cbdv.202500265 Chemistry & Biodiversity |
| Other specified activity | IC50 | 4-AP-induced overactive SCOs amplitude | 12.5 μM | 10.1002/cbdv.202500265 Chemistry & Biodiversity |