SCS-C004468

sporothrin B

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

478.5 Da

Threshold ≤ 500

ALogP

4.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C29H18O7

Molecular Weight:

478.4560 Da

SMILES:

O=C1C[C@H]2CC(=O)c3c(O)cccc3[C@@]23C(=C2C=CC(=O)c4c(O)ccc3c42)c2cc(O)cc(O)c21

InChIKey:

                        LTJCWOKEBIDYKL-AOAWJKDVSA-N
                        
                    

InChI:

InChI=1S/C29H18O7/c30-13-10-15-25(23(36)11-13)21(34)8-12-9-22(35)26-16(2-1-3-18(26)31)29(12)17-5-7-20(33)27-19(32)6-4-14(24(17)27)28(15)29/h1-7,10-12,30-31,33,36H,8-9H2/t12-,29-/m0/s1

Calculated Properties

ALogP:

4.261 lipophilicity

TPSA:

132.13 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-C004468

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: CMNPD18841

Biological Activity Data

No bioactivity data available for this compound.

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