SCS-C007792
11',12',15'-trihydroxy-α-tocopheryl quinone
Pathway: Terpenoids
Superclass: Meroterpenoids
Class: Prenyl quinone meroterpenoids
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 sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
NA
South China Sea
DOI:
10.1002/cbdv.202503474
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
494.7 Da
Threshold ≤ 500
ALogP
4.96
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C29H50O6
Molecular Weight:
494.7130 Da
SMILES:
CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCCC(C)(O)C(O)CCC(C)(C)O)=C(C)C1=O
InChIKey:
NHJJAWOCKAJWGF-QYPDBFQYSA-N
InChI:
InChI=1S/C29H50O6/c1-19(12-10-16-29(8,35)24(30)14-17-27(5,6)33)11-9-15-28(7,34)18-13-23-22(4)25(31)20(2)21(3)26(23)32/h19,24,30,33-35H,9-18H2,1-8H3/t19-,24?,28-,29?/m1/s1
Calculated Properties
ALogP:
4.962 lipophilicity
TPSA:
115.06 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
15
Ring Count:
1
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7931 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007792
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Prenyl quinone meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.