SCS-C002708
guignardone H
Pathway: Terpenoids
Superclass: Meroterpenoids
Class: Miscellaneous 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
Guignardia sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Botryosphaeriales
Family
Phyllostictaceae
Genus
Guignardia
Species
NA
Wenchang
DOI:
10.3390/md10091993
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
292.4 Da
Threshold ≤ 500
ALogP
2.37
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H24O4
Molecular Weight:
292.3750 Da
SMILES:
C=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H](OC)C[C@@H]3O
InChIKey:
HIYHCUOXLSUVIZ-OKDJTYDRSA-N
InChI:
InChI=1S/C17H24O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h10,12-14,18H,1,5-8H2,2-4H3/t10-,12-,13-,14-,17+/m0/s1
Calculated Properties
ALogP:
2.370 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7059 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002708
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Miscellaneous meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.