SCS-C000753
Junceellonoid 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
Junceella fragilis
(sea whip gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Junceella
Species
Junceella fragilis
South China Sea
DOI:
10.1002/hlca.200490209
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
557.0 Da
Threshold ≤ 500
ALogP
2.63
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H37ClO10
Molecular Weight:
557.0360 Da
SMILES:
C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC)C(=C)[C@H](Cl)[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12
InChIKey:
PWVWNQRCWASXBM-HHWTYRFQSA-N
InChI:
InChI=1S/C27H37ClO10/c1-12-9-10-19(35-15(4)29)26(7)20(36-16(5)30)11-18(34-8)13(2)22(28)24-27(33,14(3)25(32)38-24)23(21(12)26)37-17(6)31/h14,18-24,33H,1-2,9-11H2,3-8H3/t14-,18+,19-,20-,21+,22-,23-,24-,26+,27+/m0/s1
Calculated Properties
ALogP:
2.629 lipophilicity
TPSA:
134.66 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
10
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.7037 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000753
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.