SCS-C003411
fragilisinin I
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
Junceella fragilis
(sea whip gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Junceella
Species
Junceella fragilis
Sanya Meishan
DOI:
10.1039/c3ra46163g
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
650.9 Da
Threshold ≤ 500
ALogP
3.43
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H32ClIO9
Molecular Weight:
650.8900 Da
SMILES:
C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](OC(C)=O)[C@@]13O[C@H](C(=C)[C@H](Cl)[C@@H]1OC(=O)[C@@H]3C)[C@@H](I)[C@@H]2OC(C)=O
InChIKey:
BWECRCPCNSTETP-BGRZLUNGSA-N
InChI:
InChI=1S/C26H32ClIO9/c1-10-8-9-16(33-13(4)29)25(7)17(10)21(34-14(5)30)26-12(3)24(32)36-22(26)18(27)11(2)20(37-26)19(28)23(25)35-15(6)31/h12,16-23H,1-2,8-9H2,3-7H3/t12-,16-,17+,18-,19+,20+,21-,22-,23-,25-,26+/m0/s1
Calculated Properties
ALogP:
3.434 lipophilicity
TPSA:
114.43 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
9
Rotatable Bonds:
3
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.6923 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003411
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.