SCS-C005113
simplexin L
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Eunicellane diterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Klyxum simplex
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Cladiellidae
Genus
Klyxum
Species
Klyxum simplex
Dongsha Atoll
DOI:
10.1246/bcsj.20110013
· Bulletin of the Chemical Society of Japan
Drug-likeness (Lipinski Ro5)
Molecular Weight
524.7 Da
Threshold ≤ 500
ALogP
3.33
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H44O9
Molecular Weight:
524.6510 Da
SMILES:
CCCC(=O)O[C@]1(C)CC[C@@H]2O[C@]2(C)C[C@H]2O[C@@H]1[C@@H]1[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]12
InChIKey:
KIXLQBRFMKVILA-FUIMSCISSA-N
InChI:
InChI=1S/C28H44O9/c1-9-10-19(31)37-26(6)12-11-18-27(7,36-18)13-17-22-21(24(26)35-17)20(14(2)3)23(33-15(4)29)25(28(22,8)32)34-16(5)30/h14,17-18,20-25,32H,9-13H2,1-8H3/t17-,18+,20-,21-,22-,23+,24-,25-,26-,27-,28+/m1/s1
Calculated Properties
ALogP:
3.330 lipophilicity
TPSA:
120.89 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
9
Rotatable Bonds:
6
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.8929 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005113
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Eunicellane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.