SCS-C003773
sinulaflexiolide E | endronpholide G
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane 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
Dendronephthya sp.
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Dendronephthya
Species
NA
Sanya Bay
DOI:
10.1021/np070640g
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
424.5 Da
Threshold ≤ 500
ALogP
3.07
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H36O7
Molecular Weight:
424.5340 Da
SMILES:
C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@](C)(O2)[C@@H](OC(C)=O)CC[C@]2(C)O[C@@H]2C1
InChIKey:
AVJJAJDAJIWWOI-WNGCJKCESA-N
InChI:
InChI=1S/C23H36O7/c1-14(20(25)27-6)16-7-10-21(3,26)17-8-11-22(4,29-17)18(28-15(2)24)9-12-23(5)19(13-16)30-23/h16-19,26H,1,7-13H2,2-6H3/t16-,17+,18+,19-,21-,22+,23+/m1/s1
Calculated Properties
ALogP:
3.074 lipophilicity
TPSA:
94.59 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.8261 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003773
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.