SCS-C005763
krempfielin L | klymollin R
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Eunicellane diterpenoids
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
Klyxum molle
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Cladiellidae
Genus
Klyxum
Species
Klyxum molle
Penghu Islands
DOI:
10.1021/np400372v
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
396.5 Da
Threshold ≤ 500
ALogP
2.20
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H36O6
Molecular Weight:
396.5240 Da
SMILES:
C=C1[C@H]2[C@@H]([C@@H](C(C)C)C[C@@H]1O)[C@H]1O[C@@H]2C[C@](C)(O)[C@@H](O)CC[C@@]1(C)OC(C)=O
InChIKey:
WBFZRAUFLKBMQN-COZVTJBUSA-N
InChI:
InChI=1S/C22H36O6/c1-11(2)14-9-15(24)12(3)18-16-10-21(5,26)17(25)7-8-22(6,28-13(4)23)20(27-16)19(14)18/h11,14-20,24-26H,3,7-10H2,1-2,4-6H3/t14-,15+,16-,17+,18-,19-,20-,21+,22-/m1/s1
Calculated Properties
ALogP:
2.197 lipophilicity
TPSA:
96.22 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
2
Ring Count:
3
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8636 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005763
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.