SCS-C007138
3'-iodo-4'-hydroxycytochalasin T
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: Cytochalasan 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
Curvularia verruculosa CS-129
(deep-sea endozoic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Curvularia
Species
Curvularia verruculosa
South China Sea
DOI:
10.1016/j.bioorg.2025.109304
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
605.5 Da
Threshold ≤ 500
ALogP
4.83
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H36INO5
Molecular Weight:
605.5130 Da
SMILES:
CC1=C[C@@H]2/C=C/C[C@H](C)CCC[C@@H](O)/C=C/C(=O)O[C@]23C(=O)N[C@@H](Cc2ccc(O)c(I)c2)[C@@H]3[C@@H]1C
InChIKey:
AOQCZWHBAOCTND-JBSXVWEBSA-N
InChI:
InChI=1S/C29H36INO5/c1-17-6-4-8-21-14-18(2)19(3)27-24(16-20-10-12-25(33)23(30)15-20)31-28(35)29(21,27)36-26(34)13-11-22(32)9-5-7-17/h4,8,10-15,17,19,21-22,24,27,32-33H,5-7,9,16H2,1-3H3,(H,31,35)/b8-4+,13-11+/t17-,19+,21-,22+,24-,27-,29+/m0/s1
Calculated Properties
ALogP:
4.832 lipophilicity
TPSA:
95.86 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
4
(1 aromatic)
Chiral Centers:
7
Fsp³:
0.5172 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007138
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
Cytochalasan alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.