SCS-C005402
atranone L
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Glycoside
Chemical Structure
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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.
Source Information
Stachybotrys chartarum
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Stachybotryaceae
Genus
Stachybotrys
Species
Stachybotrys chartarum
Zhanjiang
DOI:
10.1016/j.tet.2017.11.006
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
478.6 Da
Threshold ≤ 500
ALogP
3.32
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H38O8
Molecular Weight:
478.5800 Da
SMILES:
COC(=O)[C@@H]1[C@@H]2C(=O)[C@H](C)CC[C@@]3(C)OC(=O)C(OC)=C(C(C)C)[C@@H]3C/C=C(/C)[C@H]2O[C@]1(C)O
InChIKey:
DHYUORJOPDCJCU-JLFNMMFOSA-N
InChI:
InChI=1S/C26H38O8/c1-13(2)17-16-10-9-15(4)21-18(19(23(28)32-8)26(6,30)33-21)20(27)14(3)11-12-25(16,5)34-24(29)22(17)31-7/h9,13-14,16,18-19,21,30H,10-12H2,1-8H3/b15-9-/t14-,16+,18-,19+,21-,25-,26+/m1/s1
Calculated Properties
ALogP:
3.323 lipophilicity
TPSA:
108.36 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
8
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005402
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.