SCS-C006903
sinulobatin D
Pathway: Terpenoids
Superclass: Diterpenoids
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 brassica
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia brassica
South China Sea
DOI:
10.1016/j.phytochem.2023.113960
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
386.5 Da
Threshold ≤ 500
ALogP
4.83
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H34O4
Molecular Weight:
386.5320 Da
SMILES:
CC(=O)O[C@H]1[C@H](C)[C@H]2CC[C@H](C)C3=C2[C@H]2C(=CC3)CC(C)(C)[C@@H](OC(C)=O)[C@@H]21
InChIKey:
NOEYXOCPONNRST-OQVOSMCWSA-N
InChI:
InChI=1S/C24H34O4/c1-12-7-9-18-13(2)22(27-14(3)25)21-19-16(8-10-17(12)20(18)19)11-24(5,6)23(21)28-15(4)26/h8,12-13,18-19,21-23H,7,9-11H2,1-6H3/t12-,13+,18+,19+,21-,22-,23-/m0/s1
Calculated Properties
ALogP:
4.835 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006903
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Antibacterial | MC90 | Phoyobacterium damselae FP2244, Streptococcus parauberis SPOF3K, Streptococcus parauberis FP KSP28, Streptococcus agalactiae WR10 | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.phytochem.2023.113960 Phytochemistry |