SCS-C003430
dichotellide I
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
822.9 Da
Threshold ≤ 500
ALogP
2.00
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
18
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C40H54O18
Molecular Weight:
822.8540 Da
SMILES:
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(COC(=O)CC(C)C)\C=C/[C@H](OC(=O)COC(=O)CC(C)C)[C@@]2(C)[C@H]1OC(C)=O)OC(=O)[C@@H]3C
InChIKey:
LLQJYCIJBDPEGP-ZMIXSZCZSA-N
InChI:
InChI=1S/C40H54O18/c1-19(2)13-29(45)50-16-26-11-12-27(57-31(47)17-51-30(46)14-20(3)4)38(10)33(36(56-25(9)44)40(49)21(5)37(48)58-28(40)15-26)39(18-52-39)35(55-24(8)43)32(53-22(6)41)34(38)54-23(7)42/h11-12,15,19-21,27-28,32-36,49H,13-14,16-18H2,1-10H3/b12-11-,26-15+/t21-,27-,28-,32+,33+,34-,35+,36-,38+,39-,40-/m0/s1
Calculated Properties
ALogP:
1.998 lipophilicity
TPSA:
243.16 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
18
Rotatable Bonds:
13
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003430
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.