SCS-C004917
2-(2-hydroxy-4-methylcyclohex-3-enyl)propanoic acid
Pathway: Terpenoids
Superclass: Sesquiterpenoids | Monoterpenoids
Class: Germacrane sesquiterpenoids | Menthane monoterpenoids
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
Peroneutypa scoparia
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Diatrypaceae
Genus
Peroneutypa
Species
Peroneutypa scoparia
South China Sea
DOI:
10.1080/10286020.2016.1189906
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
184.2 Da
Threshold ≤ 500
ALogP
1.42
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H16O3
Molecular Weight:
184.2350 Da
SMILES:
CC1=C[C@H](O)[C@H]([C@H](C)C(=O)O)CC1
InChIKey:
CGYKSQWHFBGCRB-CIUDSAMLSA-N
InChI:
InChI=1S/C10H16O3/c1-6-3-4-8(9(11)5-6)7(2)10(12)13/h5,7-9,11H,3-4H2,1-2H3,(H,12,13)/t7-,8-,9-/m0/s1
Calculated Properties
ALogP:
1.424 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004917
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
Monoterpenoids
NPClassifier Class:
Germacrane sesquiterpenoids
Menthane monoterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.