SCS-C001673
pseudoplexauric acid methyl ester
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane 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
Sinularia scabra
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia scabra
Xigu Island
DOI:
10.1016/j.bmc.2019.06.030
· Bioorganic & Medicinal Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
346.5 Da
Threshold ≤ 500
ALogP
5.52
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H34O3
Molecular Weight:
346.5110 Da
SMILES:
C=C(C(=O)OC)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)O[C@@]2(C)C1
InChIKey:
FBEJQZKGJQMKJZ-UBSOMHFUSA-N
InChI:
InChI=1S/C22H34O3/c1-16-9-7-10-17(2)12-13-19(18(3)20(23)24-6)15-22(5)21(4,25-22)14-8-11-16/h10-11,19H,3,7-9,12-15H2,1-2,4-6H3/b16-11+,17-10+/t19-,21+,22+/m1/s1
Calculated Properties
ALogP:
5.516 lipophilicity
TPSA:
38.83 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.6818 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001673
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.