SCS-C003797
juncin S
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Briarane 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
Junceella juncea
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Junceella
Species
Junceella juncea
Sanya Bay
DOI:
10.1016/j.tet.2006.07.049
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
699.1 Da
Threshold ≤ 500
ALogP
2.25
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
14
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C33H43ClO14
Molecular Weight:
699.1460 Da
SMILES:
CCCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C\C(CCl)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@H]2[C@@]12CO2
InChIKey:
SNYYRDAZZFKMHR-KBUCXLDRSA-N
InChI:
InChI=1S/C33H43ClO14/c1-8-9-10-24(39)48-28-25(44-18(4)36)27(45-19(5)37)31(7)22(43-17(3)35)12-11-21(14-34)13-23-33(41,16(2)30(40)47-23)29(46-20(6)38)26(31)32(28)15-42-32/h11-13,16,22-23,25-29,41H,8-10,14-15H2,1-7H3/b12-11-,21-13+/t16-,22-,23-,25+,26+,27-,28+,29-,31+,32-,33-/m0/s1
Calculated Properties
ALogP:
2.248 lipophilicity
TPSA:
190.56 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
14
Rotatable Bonds:
9
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.6970 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003797
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Briarane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.