SCS-C003354
sinulaparvalide B
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
350.5 Da
Threshold ≤ 500
ALogP
2.89
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:
C20H30O5
Molecular Weight:
350.4550 Da
SMILES:
C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@]1(C)CC[C@H](O1)[C@@]1(C)CC[C@@H]2O1
InChIKey:
QHQJDWSCYUHZLE-DZAVYMGKSA-N
InChI:
InChI=1S/C20H30O5/c1-12-13-5-8-20(4,25-17(12)22)16-7-10-19(3,24-16)15-6-9-18(2,23-15)14(21)11-13/h13-16,21H,1,5-11H2,2-4H3/t13-,14+,15+,16+,18-,19-,20-/m1/s1
Calculated Properties
ALogP:
2.894 lipophilicity
TPSA:
64.99 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.8500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003354
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.