SCS-C004433
penicitrinol F
Pathway: Polyketides
Superclass: Chromanes
Class: Azaphilones
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
unidentified family Xylariaceae
(NA)
Original source name: Unknown-fungus sp. SCSGAF0086|unidentified species of Family Xylariaceae
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
NA
Species
NA
South China Sea
DOI:
10.3390/md11051718
· Marine Drugs
Unknown-fungus sp. SCSGAF 0086
(NA)
Original source name: Unknown-fungus sp. SCSGAF0086|unidentified species of Family Xylariaceae
South China Sea
DOI:
10.3390/md11051718
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
366.4 Da
Threshold ≤ 500
ALogP
2.79
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:
C19H26O7
Molecular Weight:
366.4100 Da
SMILES:
Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)O[C@@H]2CC(=O)CC(C)(C)O
InChIKey:
ALRKYRPHRIVAMM-HLUHBDAQSA-N
InChI:
InChI=1S/C19H26O7/c1-8-10(3)26-12(6-11(20)7-19(4,5)25)14-13(8)9(2)16(21)15(17(14)22)18(23)24/h8,10,12,21-22,25H,6-7H2,1-5H3,(H,23,24)/t8-,10-,12-/m1/s1
Calculated Properties
ALogP:
2.788 lipophilicity
TPSA:
124.29 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
5
Ring Count:
2
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.5789 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004433
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Azaphilones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.