SCS-C005692
15G256omega
Pathway: Polyketides | Shikimates and Phenylpropanoids
Superclass: Macrolides | Coumarins
Class: Isocoumarins | Zearalenones
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
Halorosellinia oceanica
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Halorosellinia
Species
Halorosellinia oceanica
Shenzhen
DOI:
10.1039/b305250h
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
840.8 Da
Threshold ≤ 500
ALogP
4.56
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
18
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C42H48O18
Molecular Weight:
840.8280 Da
SMILES:
C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1
InChIKey:
ULIGBXUBZPUQCQ-TZNXUKFXSA-N
InChI:
InChI=1S/C42H48O18/c1-19-7-25-13-28(43)16-31(46)37(25)40(52)59-23(5)11-35(50)56-21(3)9-27-15-30(45)18-33(48)39(27)42(54)60-24(6)12-36(51)57-20(2)8-26-14-29(44)17-32(47)38(26)41(53)58-22(4)10-34(49)55-19/h13-24,43-48H,7-12H2,1-6H3/t19-,20-,21-,22-,23-,24-/m1/s1
Calculated Properties
ALogP:
4.563 lipophilicity
TPSA:
279.18 Ų polar surface area
H-Bond Donors:
6
H-Bond Acceptors:
18
Rotatable Bonds:
0
Ring Count:
4
(3 aromatic)
Chiral Centers:
6
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005692
NPClassifier Pathway:
Polyketides
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Macrolides
Coumarins
NPClassifier Class:
Isocoumarins
Zearalenones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.