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SCS-C000274

6-O-methyl-chaetoglobosin Q

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Cytochalasan alkaloids
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Chemical Structure

Structure of 6-O-methyl-chaetoglobosin Q
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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.
Download: SDF SMILES

Source Information

Chaetomium globosum C2F17 (NA)
Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Sordariales Family Chaetomiaceae Genus Chaetomium Species Chaetomium globosum
South China Sea
DOI: 10.3390/molecules25051237  · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight
560.7 Da
Threshold ≤ 500
ALogP
3.44
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:
C33H40N2O6
Molecular Weight:
560.7000 Da
SMILES:
CO[C@]1(C)[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C/C(=O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIKey:
FJTBLJVBMFRDRR-MVISJSISSA-N
InChI:
InChI=1S/C33H40N2O6/c1-18-9-8-11-23-30(39)32(4,41-5)20(3)28-25(16-21-17-34-24-12-7-6-10-22(21)24)35-31(40)33(23,28)27(37)14-13-26(36)29(38)19(2)15-18/h6-8,10-15,17-18,20,23,25,28-30,34,38-39H,9,16H2,1-5H3,(H,35,40)/b11-8+,14-13+,19-15+/t18-,20-,23-,25-,28-,29+,30-,32+,33+/m0/s1
Calculated Properties
ALogP:
3.441 lipophilicity
TPSA:
128.72 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
5 (2 aromatic)
Chiral Centers:
9
Fsp³:
0.4848 fraction sp³ carbon

Database Information

Compound ID:
SCS-C000274
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
Cytochalasan alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.
Activity Assay Target / model Result Reference
Antitumor — — — Structured numeric value is not available in this record; see the primary reference. 10.3390/molecules25051237 Molecules
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Structure enlarged