SCS-C004590
8,10-dibromo-3,7-epoxy-laur-13-ol
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Laurane sesquiterpenoids
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
Laurencia sp.
(NA)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Ceramiales
Family
Rhodomelaceae
Genus
Laurencia
Species
NA
South China Sea
DOI:
10.1080/10286020.2010.506190
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
390.1 Da
Threshold ≤ 500
ALogP
4.33
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H18Br2O2
Molecular Weight:
390.1150 Da
SMILES:
Cc1c(Br)cc2c(c1Br)O[C@@]1(CO)CC[C@]2(C)[C@H]1C
InChIKey:
SIPAMAWKUWFTJM-DFKRKDTASA-N
InChI:
InChI=1S/C15H18Br2O2/c1-8-11(16)6-10-13(12(8)17)19-15(7-18)5-4-14(10,3)9(15)2/h6,9,18H,4-5,7H2,1-3H3/t9-,14-,15-/m1/s1
Calculated Properties
ALogP:
4.331 lipophilicity
TPSA:
29.46 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
3
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004590
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Laurane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.