SCS-C001852
5-(6-Hydroxy-2,5,7,8-tetramethylchroman-2-yl)-2-methylpentanoic acid methyl ester
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 verruca
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia verruca
Ximao Island
· -8 m
DOI:
10.1021/acs.jnatprod.6b00031
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
319.4 Da
Threshold ≤ 500
ALogP
2.96
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H27O4-
Molecular Weight:
319.4210 Da
SMILES:
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)C(=O)[O-])O2
InChIKey:
QWPNLVBAEZJBMI-UHFFFAOYSA-M
InChI:
InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/p-1
Calculated Properties
ALogP:
2.958 lipophilicity
TPSA:
69.59 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.6316 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001852
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.