SCS-C003081
steperoxide B
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Chamigrane sesquiterpenoids
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
Talaromyces flavus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces flavus
Hainan Island
DOI:
10.1021/np200164k
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
254.3 Da
Threshold ≤ 500
ALogP
2.00
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:
C14H22O4
Molecular Weight:
254.3260 Da
SMILES:
CC1(C)CCC(=O)[C@@]2(C)OO[C@@H]3C[C@@]12CC[C@H]3O
InChIKey:
QYJVCFQEMCWLHS-MHWZDGSBSA-N
InChI:
InChI=1S/C14H22O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h9-10,15H,4-8H2,1-3H3/t9-,10-,13-,14+/m1/s1
Calculated Properties
ALogP:
1.996 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.9286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003081
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Chamigrane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.