SCS-C003981
stachybotrichodermone A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Trichothecane sesquiterpenoids
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 sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Stachybotryaceae
Genus
Stachybotrys
Species
NA
Xisha Islands
DOI:
10.1038/ja.2014.97
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
264.3 Da
Threshold ≤ 500
ALogP
1.22
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H20O4
Molecular Weight:
264.3210 Da
SMILES:
CC1=C[C@H]2O[C@@H]3CC(=O)[C@](C)([C@@]2(C)C[C@@H]1O)[C@@]31CO1
InChIKey:
ZYAWULQJNUIZDC-MMKLUXSESA-N
InChI:
InChI=1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,9,11-12,16H,5-7H2,1-3H3/t9-,11+,12+,13-,14+,15+/m0/s1
Calculated Properties
ALogP:
1.219 lipophilicity
TPSA:
59.06 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003981
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Trichothecane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.