SCS-C006890
sinulatone A
Pathway: Terpenoids
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
Sclerophytum scabrum
(soft coral)
Original source name: S. scabra Tixier-Durivault, 1970 (Alcyoniidae)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sarcophytidae
Genus
Sclerophytum
Species
Sclerophytum scabrum
South China Sea
· 11 m
· 111°12′47.6244″N, 15°47′23.2764″E
DOI:
10.1016/j.phytochem.2023.113616
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
286.4 Da
Threshold ≤ 500
ALogP
3.35
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H22O3
Molecular Weight:
286.3710 Da
SMILES:
C=C(C)[C@@H]1CC(=O)CC2=C(C[C@H](/C=C/C(C)=O)CC2=O)C1
InChIKey:
MTJLZHIHBKYGLJ-CTXXGXLOSA-N
InChI:
InChI=1S/C18H22O3/c1-11(2)14-8-15-6-13(5-4-12(3)19)7-18(21)17(15)10-16(20)9-14/h4-5,13-14H,1,6-10H2,2-3H3/b5-4+/t13-,14-/m0/s1
Calculated Properties
ALogP:
3.353 lipophilicity
TPSA:
51.21 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006890
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
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 |
|---|---|---|---|---|
| Bone metabolism / Osteoclast | IC50 | osteoclast precursor cells | 16.8 μM | 10.1016/j.phytochem.2023.113616 Phytochemistry |
| Antitumor | inactive at concentration | HCT-116 and PC-9 cell lines | 10.0 μM | 10.1016/j.phytochem.2023.113616 Phytochemistry |