SCS-C001984

A2

Pathway: Polyketides

Chemical Structure

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Source Information

Sinularia hirta (Sinularia brevicaulis)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia hirta

Yalong Bay

DOI: 10.27690/d.cnki.ggdyk.2021.000158 · CNKI Dissertation

Drug-likeness (Lipinski Ro5)

Molecular Weight

561.5 Da

Threshold ≤ 500

ALogP

0.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C21H15N5O10S2

Molecular Weight:

561.5000 Da

SMILES:

Nc1c(S(=O)(=O)O)cc2c3c(cc(S(=O)(=O)O)cc13)C(=O)N(NC(=O)N/N=C/c1cccc(C=O)c1)C2=O

InChIKey:

                        SFHYNDMGZXWXBU-LIMNOBDPSA-N
                        
                    

InChI:

InChI=1S/C21H15N5O10S2/c22-18-13-5-12(37(31,32)33)6-14-17(13)15(7-16(18)38(34,35)36)20(29)26(19(14)28)25-21(30)24-23-8-10-2-1-3-11(4-10)9-27/h1-9H,22H2,(H2,24,25,30)(H,31,32,33)(H,34,35,36)/b23-8+

Calculated Properties

ALogP:

0.572 lipophilicity

TPSA:

242.70 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001984

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

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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