SCS-C004068
galaxaurol E
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Cycloartane triterpenoids | Lanostane, Tirucallane and Euphane triterpenoids
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
Galaxaura sp.
(NA)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Nemaliales
Family
Galaxauraceae
Genus
Galaxaura
Species
NA
Xisha Islands
DOI:
10.1080/10286020310001617138
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
458.7 Da
Threshold ≤ 500
ALogP
6.11
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H50O3
Molecular Weight:
458.7270 Da
SMILES:
CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIKey:
PMZMFRIIUSBOCB-UBMCIHALSA-N
InChI:
InChI=1S/C30H50O3/c1-19(2)15-21(32)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-31)25(33)10-12-29(23)17-30(24,29)14-13-27(22,28)5/h15,20-25,31-33H,7-14,16-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1
Calculated Properties
ALogP:
6.112 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
5
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.9333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004068
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Cycloartane triterpenoids
Lanostane, Tirucallane and Euphane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.