SCS-C003706
13-dehydroxy-1,11-deacetylpyripyropene A
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids
Class: Triketide meroterpenoids
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
Fusarium lateritium
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Nectriaceae
Genus
Fusarium
Species
Fusarium lateritium
Sanya
DOI:
10.1002/cbdv.201600298
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
483.6 Da
Threshold ≤ 500
ALogP
3.12
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C27H33NO7
Molecular Weight:
483.5610 Da
SMILES:
CC(=O)O[C@H]1C[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@H]2Cc3c(cc(-c4cccnc4)oc3=O)O[C@]12C
InChIKey:
UCUFMEMASFFHAG-CITFJYJESA-N
InChI:
InChI=1S/C27H33NO7/c1-15(30)33-23-12-20-25(2,8-7-22(31)26(20,3)14-29)21-10-17-19(35-27(21,23)4)11-18(34-24(17)32)16-6-5-9-28-13-16/h5-6,9,11,13,20-23,29,31H,7-8,10,12,14H2,1-4H3/t20-,21-,22+,23+,25+,26+,27+/m1/s1
Calculated Properties
ALogP:
3.123 lipophilicity
TPSA:
119.09 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
8
Rotatable Bonds:
3
Ring Count:
5
(2 aromatic)
Chiral Centers:
7
Fsp³:
0.5926 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003706
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Triketide meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.