SCS-C007344
4'-hydroxy-mycophenolic acid
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Phthalide derivatives
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
Penicillium parvum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium parvum
South China Sea
· 2476 m
DOI:
10.1016/s1875-5364(20)60027-9
· Chinese Journal of Natural Medicines
Drug-likeness (Lipinski Ro5)
Molecular Weight
336.3 Da
Threshold ≤ 500
ALogP
1.70
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H20O7
Molecular Weight:
336.3400 Da
SMILES:
COc1c(C)c2c(c(O)c1C/C=C(\C)[C@@H](O)CC(=O)O)C(=O)OC2
InChIKey:
OGJCZLOIKMTMKF-GXWOQWCDSA-N
InChI:
InChI=1S/C17H20O7/c1-8(12(18)6-13(19)20)4-5-10-15(21)14-11(7-24-17(14)22)9(2)16(10)23-3/h4,12,18,21H,5-7H2,1-3H3,(H,19,20)/b8-4+/t12-/m0/s1
Calculated Properties
ALogP:
1.704 lipophilicity
TPSA:
113.29 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
6
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4118 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007344
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Phthalide derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.