SCS-C004543

cytochalasin P1

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Cytochalasan alkaloids

Chemical Structure

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Download: SDF SMILES

Source Information

Xylaria sp. (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus Xylaria Species NA

South China Sea

DOI: 10.1515/znc-2016-0122 · C: J. Biosci

Drug-likeness (Lipinski Ro5)

Molecular Weight

541.6 Da

Threshold ≤ 500

ALogP

1.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H39NO8

Molecular Weight:

541.6410 Da

SMILES:

CC(=O)O[C@@H]1[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312

InChIKey:

                        TUGYZQLJUCRIQE-FNYQVUCESA-N
                        
                    

InChI:

InChI=1S/C30H39NO8/c1-15-10-9-13-19-24(34)28(4,36)16(2)21-20(14-18-11-7-6-8-12-18)31-27(35)30(19,21)26(38-17(3)32)22-25(39-22)29(5,37)23(15)33/h6-9,11-13,15-16,19-22,24-26,34,36-37H,10,14H2,1-5H3,(H,31,35)/b13-9+/t15-,16-,19-,20-,21-,22+,24-,25+,26+,28+,29-,30-/m0/s1

Calculated Properties

ALogP:

1.323 lipophilicity

TPSA:

145.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004543

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

Cytochalasan alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29118

Biological Activity Data

No bioactivity data available for this compound.

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