SCS-C004308
tetrahydroaltersolanol F
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Alternaria sp.
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Alternaria
Species
NA
Weizhou Island
DOI:
10.1021/np200766d
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
350.4 Da
Threshold ≤ 500
ALogP
1.34
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H22O7
Molecular Weight:
350.3670 Da
SMILES:
COc1cc(O)c2c(c1)[C@@H](O)[C@H]1C[C@](C)(O)[C@H](OC(C)=O)C[C@@H]1C2=O
InChIKey:
JRESXRRJWODGGI-SQXPZYINSA-N
InChI:
InChI=1S/C18H22O7/c1-8(19)25-14-6-10-12(7-18(14,2)23)16(21)11-4-9(24-3)5-13(20)15(11)17(10)22/h4-5,10,12,14,16,20-21,23H,6-7H2,1-3H3/t10-,12-,14+,16+,18-/m0/s1
Calculated Properties
ALogP:
1.339 lipophilicity
TPSA:
113.29 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
2
Ring Count:
3
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.5556 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004308
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.