SCS-C003828
sinulariaoid A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane 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 sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
NA
Sanya Bay
DOI:
10.1016/j.tet.2014.07.042
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
432.7 Da
Threshold ≤ 500
ALogP
4.75
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H32O4S3
Molecular Weight:
432.6730 Da
SMILES:
C/C1=C\CC[C@](C)(O)[C@H]2C[C@H]3CC[C@@](C)(SSSC[C@@H]3C(=O)O2)[C@@H](O)CC1
InChIKey:
AUEZNYIEYHVJLW-BICKYKMSSA-N
InChI:
InChI=1S/C20H32O4S3/c1-13-5-4-9-19(2,23)17-11-14-8-10-20(3,16(21)7-6-13)26-27-25-12-15(14)18(22)24-17/h5,14-17,21,23H,4,6-12H2,1-3H3/b13-5+/t14-,15+,16+,17-,19+,20-/m1/s1
Calculated Properties
ALogP:
4.749 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003828
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
No bioactivity data available for this compound.