SCS-C002929
globostelletin L
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Malabaricane 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
Rhabdastrella globostellata
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Tetractinellida
Family
Ancorinidae
Genus
Rhabdastrella
Species
Rhabdastrella globostellata
Hainan Island
DOI:
10.1016/j.tet.2011.11.001
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
494.7 Da
Threshold ≤ 500
ALogP
5.97
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C31H42O5
Molecular Weight:
494.6720 Da
SMILES:
COC(=O)/C(C)=C/[C@@H]1C(C(C)=O)=CC[C@H]1/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey:
XARGKEKNBXAWQG-RBSWVDQOSA-N
InChI:
InChI=1S/C31H42O5/c1-17(28(35)36-8)15-22-20(9-10-21(22)19(3)32)18(2)27-23(33)16-25-30(6)14-12-26(34)29(4,5)24(30)11-13-31(25,27)7/h10,15,20,22,24-25H,9,11-14,16H2,1-8H3/b17-15+,27-18+/t20-,22-,24-,25-,30-,31-/m0/s1
Calculated Properties
ALogP:
5.974 lipophilicity
TPSA:
77.51 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.6774 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002929
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Malabaricane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.