SCS-C005111
sinulerectol A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Glycoside
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 erecta
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia erecta
Dongsha Atoll
DOI:
10.1021/acs.jnatprod.5b01142
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
406.4 Da
Threshold ≤ 500
ALogP
1.35
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H26O8
Molecular Weight:
406.4310 Da
SMILES:
C=C(C)[C@@H]1C[C@H]2O[C@](O)(C1)C[C@@H](OC(C)=O)C(=O)/C=C(/C)C[C@@H]1OC(=O)[C@]23O[C@@H]13
InChIKey:
UMEXAYAFSYGRFO-HWZPCJMESA-N
InChI:
InChI=1S/C21H26O8/c1-10(2)13-7-17-21-18(29-21)15(27-19(21)24)6-11(3)5-14(23)16(26-12(4)22)9-20(25,8-13)28-17/h5,13,15-18,25H,1,6-9H2,2-4H3/b11-5-/t13-,15+,16-,17-,18+,20-,21+/m1/s1
Calculated Properties
ALogP:
1.350 lipophilicity
TPSA:
111.66 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
8
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005111
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.