SCS-C003413
dichotellide Q
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
Dichotella gemmacea
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Dichotella
Species
Dichotella gemmacea
Sanya Meishan
DOI:
10.1016/j.tet.2012.10.102
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
615.1 Da
Threshold ≤ 500
ALogP
0.96
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
12
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C29H39ClO12
Molecular Weight:
615.0720 Da
SMILES:
CC(=O)O[C@H]1/C=C\C(CCl)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](O)[C@H](OC(=O)CC(C)C)[C@H](O)[C@]12C
InChIKey:
OWKKNQXRDBGNGV-AQQQMSLKSA-N
InChI:
InChI=1S/C29H39ClO12/c1-13(2)9-20(33)42-21-23(34)27(6)18(39-15(4)31)8-7-17(11-30)10-19-29(37,14(3)26(36)41-19)25(40-16(5)32)22(27)28(12-38-28)24(21)35/h7-8,10,13-14,18-19,21-25,34-35,37H,9,11-12H2,1-6H3/b8-7-,17-10+/t14-,18-,19-,21+,22+,23-,24+,25-,27+,28-,29-/m0/s1
Calculated Properties
ALogP:
0.962 lipophilicity
TPSA:
178.42 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
12
Rotatable Bonds:
6
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.7241 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003413
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.