SCS-C007838
sanyanolide F
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cyclophytane 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
Hexabranchus sanguineus
(NA)
Original source name: Hexabranchus sanguineus | H. sanguineus
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Hexabranchidae
Genus
Hexabranchus
Species
Hexabranchus sanguineus
South China Sea
· -20 m
DOI:
10.1002/chem.202203858
· Chemistry – A European Journal
Drug-likeness (Lipinski Ro5)
Molecular Weight
316.4 Da
Threshold ≤ 500
ALogP
4.54
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:
C20H28O3
Molecular Weight:
316.4410 Da
SMILES:
CC1=CC(=O)C[C@@H](C)[C@@]1(C)CC/C(C)=C/CCC1=CC(=O)OC1
InChIKey:
ISULVDXPOHIKAF-YRSRDJCESA-N
InChI:
InChI=1S/C20H28O3/c1-14(6-5-7-17-12-19(22)23-13-17)8-9-20(4)15(2)10-18(21)11-16(20)3/h6,10,12,16H,5,7-9,11,13H2,1-4H3/b14-6+/t16-,20+/m1/s1
Calculated Properties
ALogP:
4.538 lipophilicity
TPSA:
43.37 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
6
Ring Count:
2
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007838
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cyclophytane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.