SCS-C004940
oxirapentyn C
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
Beauveria felina
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Cordycipitaceae
Genus
Beauveria
Species
Beauveria felina
South China Sea
DOI:
10.1016/j.phytol.2011.12.002
· Phytochemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
334.4 Da
Threshold ≤ 500
ALogP
0.71
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H22O6
Molecular Weight:
334.3680 Da
SMILES:
C=C(C)C#C[C@@]12O[C@@H]1[C@@H]1O[C@@]13C[C@@H](OC(C)=O)C(C)(C)O[C@H]3[C@H]2O
InChIKey:
NBKIQICRQFCOAN-CIYDNKFOSA-N
InChI:
InChI=1S/C18H22O6/c1-9(2)6-7-17-12(20)13-18(15(24-18)14(17)23-17)8-11(21-10(3)19)16(4,5)22-13/h11-15,20H,1,8H2,2-5H3/t11-,12-,13+,14-,15+,17+,18-/m1/s1
Calculated Properties
ALogP:
0.715 lipophilicity
TPSA:
80.82 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004940
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.