SCS-C003974
molestin E
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids | Pseudopterane 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
Sinularia molesta
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia molesta
Xisha Islands
DOI:
10.3390/md16120517
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
448.5 Da
Threshold ≤ 500
ALogP
2.16
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H28O9
Molecular Weight:
448.4680 Da
SMILES:
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](O)[C@@](C)(O)C[C@@H]2C=C(C(=O)O2)[C@H](OC(C)=O)C1
InChIKey:
TVJBHYSIIHBGNQ-LEWXOXLUSA-N
InChI:
InChI=1S/C23H28O9/c1-11(2)13-6-17(30-12(3)24)15-8-14(31-22(15)27)10-23(4,28)20(25)19-9-16(21(26)29-5)18(7-13)32-19/h8-9,13-14,17,20,25,28H,1,6-7,10H2,2-5H3/t13-,14-,17+,20-,23-/m0/s1
Calculated Properties
ALogP:
2.163 lipophilicity
TPSA:
132.50 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
9
Rotatable Bonds:
3
Ring Count:
3
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.5217 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003974
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Pseudopterane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.