SCS-C005724
secoflexibilisolide A
Pathway: Terpenoids
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
Sinularia flexibilis
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia flexibilis
Xiaoliuqiu Island
DOI:
10.3390/md16080278
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
348.4 Da
Threshold ≤ 500
ALogP
2.70
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H28O5
Molecular Weight:
348.4390 Da
SMILES:
CC(=O)/C=C/C[C@]1(C)O[C@H]1C[C@H]1CC[C@]2(C)OC(=O)[C@]13CCC[C@@]23O
InChIKey:
ACYSCOCJGXRVAD-LBWAJQMASA-N
InChI:
InChI=1S/C20H28O5/c1-13(21)6-4-8-17(2)15(24-17)12-14-7-11-18(3)20(23)10-5-9-19(14,20)16(22)25-18/h4,6,14-15,23H,5,7-12H2,1-3H3/b6-4+/t14-,15+,17+,18+,19+,20-/m1/s1
Calculated Properties
ALogP:
2.696 lipophilicity
TPSA:
76.13 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005724
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.