SCS-C005509
(1S,2S,3E,5Z,7E,11R,12R)-2-acetoxy-12-hydroxydolabella-3,5,7-trien-9-one
Pathway: Terpenoids
Superclass: 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
Dictyota plectens
(NA)
Kingdom
NA
Phylum
Ochrophyta
Class
Phaeophyceae
Order
Dictyotales
Family
Dictyotaceae
Genus
Dictyota
Species
Dictyota plectens
South China Sea
DOI:
10.1021/np5006955
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
360.5 Da
Threshold ≤ 500
ALogP
4.14
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H32O4
Molecular Weight:
360.4940 Da
SMILES:
CC(=O)O[C@H]1/C=C(C)/C=C\C=C(/C)C(=O)C[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C
InChIKey:
JGYWFEGGXKXYQG-DVEYEMLLSA-N
InChI:
InChI=1S/C22H32O4/c1-14(2)22(25)11-10-21(6)19(22)13-18(24)16(4)9-7-8-15(3)12-20(21)26-17(5)23/h7-9,12,14,19-20,25H,10-11,13H2,1-6H3/b8-7-,15-12+,16-9+/t19-,20+,21+,22-/m1/s1
Calculated Properties
ALogP:
4.143 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6364 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005509
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.