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SCS-C008031

(8R*,11S*)-6-O-acetyl-8,11-dihydroxypachydictyol A

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

Structure of (8R*,11S*)-6-O-acetyl-8,11-dihydroxypachydictyol 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
362.5 Da
Threshold ≤ 500
ALogP
3.93
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:
C22H34O4
Molecular Weight:
362.5100 Da
SMILES:
C=C1C[C@@H](O)[C@@H]([C@@](C)(O)CCC=C(C)C)[C@@H](OC(C)=O)[C@@H]2C(C)=CC[C@@H]12
InChIKey:
NXMZFFOCTJOZDJ-JVTHYKSUSA-N
InChI:
InChI=1S/C22H34O4/c1-13(2)8-7-11-22(6,25)20-18(24)12-15(4)17-10-9-14(3)19(17)21(20)26-16(5)23/h8-9,17-21,24-25H,4,7,10-12H2,1-3,5-6H3/t17-,18+,19+,20+,21-,22-/m0/s1
Calculated Properties
ALogP:
3.935 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
2 (0 aromatic)
Chiral Centers:
6
Fsp³:
0.6818 fraction sp³ carbon

Database Information

Compound ID:
SCS-C008031
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