SCS-C003832
sinulaflexiolide F | endronpholide H
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
438.6 Da
Threshold ≤ 500
ALogP
3.46
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:
C24H38O7
Molecular Weight:
438.5610 Da
SMILES:
C=C(C(=O)OCC)[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:
QBSDPJHIJCCDHV-QHHRZPEUSA-N
InChI:
InChI=1S/C24H38O7/c1-7-28-21(26)15(2)17-8-11-22(4,27)18-9-12-23(5,30-18)19(29-16(3)25)10-13-24(6)20(14-17)31-24/h17-20,27H,2,7-14H2,1,3-6H3/t17-,18+,19+,20-,22-,23+,24+/m1/s1
Calculated Properties
ALogP:
3.464 lipophilicity
TPSA:
94.59 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.8333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003832
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.