SCS-C000558
AW1
Pathway: Alkaloids
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
Aspergillus ochraceus
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus ochraceus
South China Sea
DOI:
10.1016/j.carbpol.2014.01.079
· Carbohydrate Polymers
Drug-likeness (Lipinski Ro5)
Molecular Weight
540.7 Da
Threshold ≤ 500
ALogP
2.25
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H40N8O4
Molecular Weight:
540.7000 Da
SMILES:
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey:
MTLMDZJUGDUTCP-PTGPVQHPSA-N
InChI:
InChI=1S/C27H40N8O4/c1-16(2)34(12-6-11-29-26(38)33-18-9-7-17(8-10-18)27(3,4)5)13-19-21(36)22(37)25(39-19)35-15-32-20-23(28)30-14-31-24(20)35/h7-10,14-16,19,21-22,25,36-37H,6,11-13H2,1-5H3,(H2,28,30,31)(H2,29,33,38)/t19-,21-,22-,25-/m1/s1
Calculated Properties
ALogP:
2.247 lipophilicity
TPSA:
163.68 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
10
Rotatable Bonds:
9
Ring Count:
4
(3 aromatic)
Chiral Centers:
4
Fsp³:
0.5556 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000558
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.