SCS-C003335
sinulaparvalide A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sinularia parva
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia parva
Lingshui
DOI:
10.1002/hlca.200800447
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
366.5 Da
Threshold ≤ 500
ALogP
2.06
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H30O6
Molecular Weight:
366.4540 Da
SMILES:
C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC[C@H](O)[C@](C)(O)CCC2=O
InChIKey:
XKBRDBANUUJFAR-YWVZRHABSA-N
InChI:
InChI=1S/C20H30O6/c1-12-13-5-9-19(3,26-17(12)23)15(22)6-8-18(2,24)14(21)7-10-20(4)16(11-13)25-20/h13-14,16,21,24H,1,5-11H2,2-4H3/t13-,14+,16+,18-,19-,20+/m1/s1
Calculated Properties
ALogP:
2.057 lipophilicity
TPSA:
96.36 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003335
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.