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SCS-C008028

(8R,11R)-8,11-diacetoxypachydictyol A

Pathway: Terpenoids Superclass: Diterpenoids Class: Pachydictyane diterpenoids
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Chemical Structure

Structure of (8R,11R)-8,11-diacetoxypachydictyol A
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Download: SDF SMILES

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
404.5 Da
Threshold ≤ 500
ALogP
4.51
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:
C24H36O5
Molecular Weight:
404.5470 Da
SMILES:
C=C1C[C@@H](OC(C)=O)[C@@H]([C@@](C)(CCC=C(C)C)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIKey:
OJLCOFFZEDJVND-QYUUAJPQSA-N
InChI:
InChI=1S/C24H36O5/c1-14(2)9-8-12-24(7,29-18(6)26)22-20(28-17(5)25)13-16(4)19-11-10-15(3)21(19)23(22)27/h9-10,19-23,27H,4,8,11-13H2,1-3,5-7H3/t19-,20+,21+,22+,23-,24+/m0/s1
Calculated Properties
ALogP:
4.506 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
2 (0 aromatic)
Chiral Centers:
6
Fsp³:
0.6667 fraction sp³ carbon

Database Information

Compound ID:
SCS-C008028
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Pachydictyane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas

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
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Structure enlarged