SCS-C007139
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
479.6 Da
Threshold ≤ 500
ALogP
4.23
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C29H37NO5
Molecular Weight:
479.6170 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)cc2)[C@@H]3[C@@H]1C
InChIKey:
WGTDMVVLYRLLPH-UQAOFDCUSA-N
InChI:
InChI=1S/C29H37NO5/c1-18-6-4-8-22-16-19(2)20(3)27-25(17-21-10-12-24(32)13-11-21)30-28(34)29(22,27)35-26(33)15-14-23(31)9-5-7-18/h4,8,10-16,18,20,22-23,25,27,31-32H,5-7,9,17H2,1-3H3,(H,30,34)/b8-4+,15-14+/t18-,20+,22-,23+,25-,27-,29+/m0/s1
Calculated Properties
ALogP:
4.227 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-C007139
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.