SCS-C004431
junceellolide B
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Briarane 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
Dichotella gemmacea
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Dichotella
Species
Dichotella gemmacea
South China Sea
DOI:
10.1016/s0040-4020(01)80026-0
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
525.0 Da
Threshold ≤ 500
ALogP
2.78
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H33ClO9
Molecular Weight:
524.9940 Da
SMILES:
C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C/C(=C)[C@H](Cl)[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12
InChIKey:
XRSZLHXKKDYWLK-HANXVNRQSA-N
InChI:
InChI=1S/C26H33ClO9/c1-12-8-10-18(33-15(4)28)25(7)19(34-16(5)29)11-9-13(2)21(27)23-26(32,14(3)24(31)36-23)22(20(12)25)35-17(6)30/h9,11,14,18-23,32H,1-2,8,10H2,3-7H3/b11-9+/t14-,18-,19-,20+,21-,22-,23-,25+,26+/m0/s1
Calculated Properties
ALogP:
2.780 lipophilicity
TPSA:
125.43 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
9
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.6154 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004431
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.