SCS-C003947
majusin
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Cedrane and Isocedrane 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 dendroidea
(NA)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Ceramiales
Family
Rhodomelaceae
Genus
Laurencia
Species
Laurencia dendroidea
Xisha Islands
DOI:
10.1039/a804469d
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
285.3 Da
Threshold ≤ 500
ALogP
5.01
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C15H25Br
Molecular Weight:
285.2690 Da
SMILES:
C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)Br
InChIKey:
DTTGQTFUBIPAHY-OGMFBOKVSA-N
InChI:
InChI=1S/C15H25Br/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1
Calculated Properties
ALogP:
5.012 lipophilicity
TPSA:
0.00 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
0
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003947
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Cedrane and Isocedrane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.