SCS-C001803

12-nor-cytochalasin F

Chemical Structure

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Download: SDF SMILES

Source Information

Curvularia verruculosa (deep-sea endozoic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Curvularia Species Curvularia verruculosa

South China Sea

DOI: 10.1021/acs.jnatprod.1c00907 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

608.8 Da

Threshold ≤ 500

ALogP

7.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C37H54NO6

Molecular Weight:

608.8400 Da

SMILES:

C[CH]CCCCC[C@@H](O)/C=C/C(=O)O[C@@]12C[C@@H]([C@H](Cc3ccccc3)NC(=O)O1)[C@@H]1C[C@@H](C)C1(O)[C@@H]2/C=C/[C@H](C)CCCC

InChIKey:

                        QVFDSCXDUGDLLP-SYOMBLAGSA-N
                        
                    

InChI:

InChI=1S/C37H54NO6/c1-5-7-9-10-14-18-29(39)20-22-34(40)43-36-25-30(32(38-35(41)44-36)24-28-16-12-11-13-17-28)31-23-27(4)37(31,42)33(36)21-19-26(3)15-8-6-2/h5,11-13,16-17,19-22,26-27,29-33,39,42H,6-10,14-15,18,23-25H2,1-4H3,(H,38,41)/b21-19+,22-20+/t26-,27-,29-,30-,31+,32+,33-,36+,37?/m1/s1

Calculated Properties

ALogP:

7.074 lipophilicity

TPSA:

105.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.6486 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001803

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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