SCS-C005366
22-epimer-methylatranone B
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Fusicoccane 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
460.6 Da
Threshold ≤ 500
ALogP
4.43
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H36O7
Molecular Weight:
460.5700 Da
SMILES:
COC1=C(C(C)C)[C@@H]2C/C=C(/C)[C@H]3O[C@@](C)(OC)[C@@H]4C(=O)O/C(=C(\C)CC[C@@]2(C)OC1=O)[C@H]34
InChIKey:
QENNRKFMCLCAJM-QMEHOINASA-N
InChI:
InChI=1S/C26H36O7/c1-13(2)17-16-10-9-14(3)21-18-19(26(6,30-8)32-21)23(27)31-20(18)15(4)11-12-25(16,5)33-24(28)22(17)29-7/h9,13,16,18-19,21H,10-12H2,1-8H3/b14-9-,20-15+/t16-,18+,19-,21+,25+,26+/m0/s1
Calculated Properties
ALogP:
4.429 lipophilicity
TPSA:
80.29 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.6923 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005366
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Fusicoccane diterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.