SCS-C000161
sinudenoid I
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
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
Sinularia densa
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia densa
Xisha Islands
· 111°58'E, 16°50'N
DOI:
10.3390/md22100442
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
478.5 Da
Threshold ≤ 500
ALogP
1.46
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H30O10
Molecular Weight:
478.4900 Da
SMILES:
C=C(C)[C@H]1C[C@@H](OC(C)=O)[C@@]23O[C@@H]2[C@H](C[C@](C)(O)C=C2C=C(C(=O)OC)[C@@](OC)(C1)O2)OC3=O
InChIKey:
IIADHWQLTJRZAL-MXZYQSRBSA-N
InChI:
InChI=1S/C24H30O10/c1-12(2)14-7-18(31-13(3)25)24-19(34-24)17(32-21(24)27)11-22(4,28)10-15-8-16(20(26)29-5)23(9-14,30-6)33-15/h8,10,14,17-19,28H,1,7,9,11H2,2-6H3/t14-,17-,18+,19+,22+,23+,24+/m0/s1
Calculated Properties
ALogP:
1.464 lipophilicity
TPSA:
130.12 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
10
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.6250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000161
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
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 |
|---|---|---|---|---|
| Non-bioactivity property | — | macrophages in CuSO4-treated transgenic fluorescent zebrafish | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md22100442 Marine Drugs |