SCS-C002789
fusaprolifin B
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
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 proliferatum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Nectriaceae
Genus
Fusarium
Species
Fusarium proliferatum
Hainan Island
DOI:
10.1002/hlca.201200195
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
442.6 Da
Threshold ≤ 500
ALogP
5.77
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H38O5
Molecular Weight:
442.5960 Da
SMILES:
C=C1CC[C@H]2O[C@@H]1CC/C(C)=C/C[C@]1(C)C(=O)C(O)=C([C@H](C)COC(C)=O)[C@H]1C/C=C/2C
InChIKey:
APCDRCIHROIXMD-PWKGQRALSA-N
InChI:
InChI=1S/C27H38O5/c1-16-7-11-22-18(3)9-12-23(32-22)17(2)8-10-21-24(19(4)15-31-20(5)28)25(29)26(30)27(21,6)14-13-16/h8,13,19,21-23,29H,3,7,9-12,14-15H2,1-2,4-6H3/b16-13+,17-8+/t19-,21-,22-,23-,27+/m1/s1
Calculated Properties
ALogP:
5.773 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.6296 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002789
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.