SCS-C003588
13-dehydroxylpyripyropene 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
Neosartorya pseudofischeri
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Neosartorya
Species
Neosartorya pseudofischeri
Sanya
DOI:
10.3390/md14010018
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
567.6 Da
Threshold ≤ 500
ALogP
4.26
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C31H37NO9
Molecular Weight:
567.6350 Da
SMILES:
CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey:
CUYKZBWMGHLTKQ-XOPQWMTMSA-N
InChI:
InChI=1S/C31H37NO9/c1-17(33)37-16-30(5)24-14-27(39-19(3)35)31(6)25(29(24,4)10-9-26(30)38-18(2)34)12-21-23(41-31)13-22(40-28(21)36)20-8-7-11-32-15-20/h7-8,11,13,15,24-27H,9-10,12,14,16H2,1-6H3/t24-,25-,26+,27+,29+,30+,31+/m1/s1
Calculated Properties
ALogP:
4.264 lipophilicity
TPSA:
131.23 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
10
Rotatable Bonds:
5
Ring Count:
5
(2 aromatic)
Chiral Centers:
7
Fsp³:
0.5806 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003588
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.