SCS-C005386
22-deoxyminiolutelide B
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids
Class: Tetraketide meroterpenoids
Glycoside
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 sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Zhanjiang
DOI:
10.1016/j.fitote.2014.06.011
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
488.5 Da
Threshold ≤ 500
ALogP
2.02
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H32O9
Molecular Weight:
488.5300 Da
SMILES:
COC(=O)[C@]12[C@@H]3[C@H]4OC(=O)[C@]3(C)C[C@H]3[C@@H](C)C5=CC(=O)OC(C)(C)C5=C[C@@H](O[C@]1(O)[C@H](C)O4)[C@@]32C
InChIKey:
BVFYUUOKLFRDFO-KQFCMXPGSA-N
InChI:
InChI=1S/C26H32O9/c1-11-13-8-17(27)35-22(3,4)14(13)9-16-24(6)15(11)10-23(5)18-19(33-20(23)28)32-12(2)26(30,34-16)25(18,24)21(29)31-7/h8-9,11-12,15-16,18-19,30H,10H2,1-7H3/t11-,12-,15-,16+,18+,19+,23+,24+,25-,26+/m0/s1
Calculated Properties
ALogP:
2.021 lipophilicity
TPSA:
117.59 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
9
Rotatable Bonds:
1
Ring Count:
6
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.7308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005386
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Tetraketide meroterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.