SCS-C003793
pavidolide C
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 pavida
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia pavida
Sanya Bay
DOI:
10.1016/j.tetlet.2012.08.049
· Tetrahedron Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
362.5 Da
Threshold ≤ 500
ALogP
3.46
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H30O5
Molecular Weight:
362.4660 Da
SMILES:
COC(=O)[C@H]1CC(=O)[C@@H](C(C)C)CC2=C(C)[C@H]3CC[C@@](C)(O2)[C@H]3C(=O)C1
InChIKey:
YAKVVHTXESEJHZ-JSPQSBQRSA-N
InChI:
InChI=1S/C21H30O5/c1-11(2)15-10-18-12(3)14-6-7-21(4,26-18)19(14)17(23)9-13(8-16(15)22)20(24)25-5/h11,13-15,19H,6-10H2,1-5H3/t13-,14+,15+,19+,21+/m0/s1
Calculated Properties
ALogP:
3.459 lipophilicity
TPSA:
69.67 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7619 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003793
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.