SCS-C004565
robustolide K
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
Ellisella robusta
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Ellisella
Species
Ellisella robusta
South China Sea
DOI:
10.1246/bcsj.81.1638
· Bulletin of the Chemical Society of Japan
Drug-likeness (Lipinski Ro5)
Molecular Weight
541.0 Da
Threshold ≤ 500
ALogP
1.99
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H33ClO10
Molecular Weight:
540.9930 Da
SMILES:
C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](OC(C)=O)[C@@]13O[C@@](CO)(/C=C\[C@H]2OC(C)=O)[C@H](Cl)[C@@H]1OC(=O)[C@@H]3C
InChIKey:
ZRZXIRDSOAIGOX-KGVMEOLZSA-N
InChI:
InChI=1S/C26H33ClO10/c1-12-7-8-17(33-14(3)29)24(6)18(34-15(4)30)9-10-25(11-28)20(27)22-26(37-25,13(2)23(32)36-22)21(19(12)24)35-16(5)31/h9-10,13,17-22,28H,1,7-8,11H2,2-6H3/b10-9-/t13-,17-,18+,19+,20+,21-,22-,24+,25+,26+/m0/s1
Calculated Properties
ALogP:
1.993 lipophilicity
TPSA:
134.66 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
10
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.6923 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004565
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.