SCS-C007797
methyl sartortuoate
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sarcophyton tortuosum
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton tortuosum
South China Sea
· -15 m to -20 m
DOI:
10.1002/chem.202203487
· Chemistry – A European Journal
Drug-likeness (Lipinski Ro5)
Molecular Weight
682.9 Da
Threshold ≤ 500
ALogP
7.05
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C41H62O8
Molecular Weight:
682.9390 Da
SMILES:
COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@H](C)CC(=O)[C@H]1C=C(C)/C1=C/C[C@](C)(O)[C@H]3CC[C@@](C)(O)[C@H](CC/C(C)=C/[C@@H]12)O3
InChIKey:
BAOIEULYBHGOJI-ZGOUNPIDSA-N
InChI:
InChI=1S/C41H62O8/c1-24(2)30-22-33(42)27(5)12-10-11-25(3)20-34(43)32-21-28(6)29-15-17-39(7,46)37-16-18-40(8,47)36(49-37)14-13-26(4)19-31(29)41(32,23-35(30)44)38(45)48-9/h15,19,21,24-25,27,30-32,36-37,46-47H,10-14,16-18,20,22-23H2,1-9H3/b26-19+,29-15-/t25-,27+,30-,31-,32+,36-,37+,39-,40+,41-/m0/s1
Calculated Properties
ALogP:
7.050 lipophilicity
TPSA:
127.20 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
8
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.7561 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007797
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
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 |
|---|---|---|---|---|
| Antitumor | inhibition | H1975 cancer cell line | 31.59 μM | 10.1002/chem.202203487 Chemistry – A European Journal |
| Antitumor | inhibition | MDA-MB231 cancer cell line | 34.96 μM | 10.1002/chem.202203487 Chemistry – A European Journal |
| Antitumor | inhibition | A549 cancer cell line | 43.87 μM | 10.1002/chem.202203487 Chemistry – A European Journal |
| Antitumor | inhibition | H1299 cancer cell line | 27.93 μM | 10.1002/chem.202203487 Chemistry – A European Journal |