SCS-C003958
dollfusilin A
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
Ellisella dolfusi
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Ellisella
Species
Ellisella dolfusi
Xisha Islands
DOI:
10.1080/14786419.2013.827191
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
432.5 Da
Threshold ≤ 500
ALogP
3.41
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H32O7
Molecular Weight:
432.5130 Da
SMILES:
CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)C(C)=C2C[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]12C
InChIKey:
SYTNANSVJAZWTF-HDBDNRGWSA-N
InChI:
InChI=1S/C24H32O7/c1-12-7-8-19(28-14(3)25)23(5)18(10-16-13(2)22(27)30-17(16)9-12)24(6)21(31-24)11-20(23)29-15(4)26/h9,17-21H,7-8,10-11H2,1-6H3/b12-9-/t17-,18+,19-,20-,21-,23-,24+/m0/s1
Calculated Properties
ALogP:
3.406 lipophilicity
TPSA:
91.43 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
7
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7083 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003958
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.