SCS-C005127
sarcophytolin A
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
Lobophytum sarcophytoides
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum sarcophytoides
Dongsha Atoll
DOI:
10.1016/j.tet.2010.06.094
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
434.5 Da
Threshold ≤ 500
ALogP
3.58
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H34O7
Molecular Weight:
434.5290 Da
SMILES:
COC(=O)/C1=C\[C@H](OC(C)=O)C/C(C)=C/C=C(/C(C)C)C[C@H](O)/C(C(=O)OC)=C/CC1
InChIKey:
KBQKZBYGDQCBTJ-YQGAQXSRSA-N
InChI:
InChI=1S/C24H34O7/c1-15(2)18-11-10-16(3)12-20(31-17(4)25)13-19(23(27)29-5)8-7-9-21(22(26)14-18)24(28)30-6/h9-11,13,15,20,22,26H,7-8,12,14H2,1-6H3/b16-10+,18-11+,19-13-,21-9-/t20-,22+/m1/s1
Calculated Properties
ALogP:
3.580 lipophilicity
TPSA:
99.13 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.5417 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005127
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.