SCS-C004603
(7S)-(-)-10-hydroxysydonic acid
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Bisabolane sesquiterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Talaromyces aculeatus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces aculeatus
South China Sea
DOI:
10.1021/acs.jnatprod.5b00004
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
282.3 Da
Threshold ≤ 500
ALogP
2.10
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O5
Molecular Weight:
282.3360 Da
SMILES:
CC(C)C(O)CC[C@](C)(O)c1ccc(C(=O)O)cc1O
InChIKey:
CUDGWHYJFVSILF-CVRLYYSRSA-N
InChI:
InChI=1S/C15H22O5/c1-9(2)12(16)6-7-15(3,20)11-5-4-10(14(18)19)8-13(11)17/h4-5,8-9,12,16-17,20H,6-7H2,1-3H3,(H,18,19)/t12?,15-/m0/s1
Calculated Properties
ALogP:
2.095 lipophilicity
TPSA:
97.99 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.5333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004603
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Bisabolane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.