SCS-C001143
tetrahydroaltersolanol E
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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
Alternaria sp. ZJ-2008003
(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
308.3 Da
Threshold ≤ 500
ALogP
0.77
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H20O6
Molecular Weight:
308.3300 Da
SMILES:
COc1cc(O)c2c(c1)[C@H](O)[C@H]1C[C@](C)(O)[C@@H](O)C[C@@H]1C2=O
InChIKey:
GYPNJHLHXZTDFI-LWGHFXDDSA-N
InChI:
InChI=1S/C16H20O6/c1-16(21)6-10-8(5-12(16)18)15(20)13-9(14(10)19)3-7(22-2)4-11(13)17/h3-4,8,10,12,14,17-19,21H,5-6H2,1-2H3/t8-,10-,12-,14-,16-/m0/s1
Calculated Properties
ALogP:
0.769 lipophilicity
TPSA:
107.22 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
3
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.5625 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001143
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.