SCS-C002806
21-dehydroxybolinaquinone
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Podocarpane 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
Dysidea villosa
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Dysideidae
Genus
Dysidea
Species
Dysidea villosa
Hainan Island
DOI:
10.1016/j.bmcl.2008.11.068
· Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
342.5 Da
Threshold ≤ 500
ALogP
4.78
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H30O3
Molecular Weight:
342.4790 Da
SMILES:
COC1=CC(=O)C=C(C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)C1=O
InChIKey:
XTCHHUSMSVQHIH-ZOIWCPRRSA-N
InChI:
InChI=1S/C22H30O3/c1-14-7-6-8-18-15(2)21(3,9-10-22(14,18)4)13-16-11-17(23)12-19(25-5)20(16)24/h7,11-12,15,18H,6,8-10,13H2,1-5H3/t15-,18+,21-,22-/m1/s1
Calculated Properties
ALogP:
4.784 lipophilicity
TPSA:
43.37 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6364 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002806
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Podocarpane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.