SCS-C008032
7Z-7,8-seco-7,11-didehydro-8-acetoxypachydictyol A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Farnesane sesquiterpenoids
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 sp. nov.
(brown alga)
Kingdom
NA
Phylum
Ochrophyta
Class
Phaeophyceae
Order
Dictyotales
Family
Dictyotaceae
Genus
Dictyota
Species
Dictyota sp. nov.
South China Sea
DOI:
10.1021/acs.jnatprod.1c00027
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
346.5 Da
Threshold ≤ 500
ALogP
5.13
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H34O3
Molecular Weight:
346.5110 Da
SMILES:
C=C(CCOC(C)=O)[C@@H]1CC=C(C)[C@H]1[C@H](O)/C=C(/C)CCC=C(C)C
InChIKey:
VUOQMKCKJMVHFU-PDQILNQOSA-N
InChI:
InChI=1S/C22H34O3/c1-15(2)8-7-9-16(3)14-21(24)22-18(5)10-11-20(22)17(4)12-13-25-19(6)23/h8,10,14,20-22,24H,4,7,9,11-13H2,1-3,5-6H3/b16-14-/t20-,21+,22+/m0/s1
Calculated Properties
ALogP:
5.132 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
9
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.5909 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008032
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Farnesane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antioxidant | cell viability increase | PC12 cells | — Structured numeric value is not available in this record; see the primary reference. | 10.1021/acs.jnatprod.1c00027 Journal of Natural Products |