SCS-C004887

sporothrin A

Pathway: Polyketides Superclass: Naphthalenes Class: Bisnaphthalenes

Chemical Structure

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Source Information

Sporothrix sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Ophiostomatales Family Ophiostomataceae Genus Sporothrix Species NA

South China Sea

DOI: 10.1021/jo802096q · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

462.5 Da

Threshold ≤ 500

ALogP

4.56

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C29H18O6

Molecular Weight:

462.4570 Da

SMILES:

O=C1C[C@H]2CC(=O)c3c(O)cccc3[C@@]23C(=C2C=CC(=O)c4c(O)ccc3c42)c2cccc(O)c21

InChIKey:

                        JPASHCUBVCPLBJ-YBKRRLQSSA-N
                        
                    

InChI:

InChI=1S/C29H18O6/c30-18-5-1-3-14-25(18)22(34)11-13-12-23(35)26-16(4-2-6-19(26)31)29(13)17-8-10-21(33)27-20(32)9-7-15(24(17)27)28(14)29/h1-10,13,30-31,33H,11-12H2/t13-,29-/m0/s1

Calculated Properties

ALogP:

4.555 lipophilicity

TPSA:

111.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (3 aromatic)

Chiral Centers:

Fsp³:

0.1379 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004887

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Bisnaphthalenes

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18840

Biological Activity Data

No bioactivity data available for this compound.

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