SCS-C000181
B3s
Pathway: Carbohydrates
Superclass: Saccharides
Class: Disaccharides
Glycoside
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
Ulva papenfussii
(sea lettuce)
Kingdom
Viridiplantae
Phylum
Chlorophyta
Class
Ulvophyceae
Order
Ulvales
Family
Ulvaceae
Genus
Ulva
Species
Ulva papenfussii
Nha Trang Bay
DOI:
10.3390/md21110556
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
420.3 Da
Threshold ≤ 500
ALogP
-4.45
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
12
Threshold ≤ 10
2 violations (HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C12H20O14S
Molecular Weight:
420.3450 Da
SMILES:
C[C@@H]1O[C@@H](O)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O
InChIKey:
LBSDDQJYJWODJH-KKIPTUDRSA-N
InChI:
InChI=1S/C12H20O14S/c1-2-7(8(26-27(20,21)22)6(16)11(19)23-2)24-12-5(15)3(13)4(14)9(25-12)10(17)18/h2-9,11-16,19H,1H3,(H,17,18)(H,20,21,22)/t2-,3-,4+,5+,6+,7-,8-,9+,11+,12+/m0/s1
Calculated Properties
ALogP:
-4.450 lipophilicity
TPSA:
229.74 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
12
Rotatable Bonds:
5
Ring Count:
2
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.9167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000181
NPClassifier Pathway:
Carbohydrates
NPClassifier Superclass:
Saccharides
NPClassifier Class:
Disaccharides
Glycoside:
Yes
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 |
|---|---|---|---|---|
| Antitumor | IC50 | HepG2 | 89.78 ± 6.55 μg/mL | 10.3390/md21110556 Marine Drugs |
| Antitumor | IC50 | MCF7 | 85.48 ± 5.75 μg/mL | 10.3390/md21110556 Marine Drugs |
| Antitumor | IC50 | Hela | 66.95 ± 2.45 μg/mL | 10.3390/md21110556 Marine Drugs |