SCS-C003294

baculiferin J

Pathway: Alkaloids Superclass: Proline alkaloids Class: Pyrrole alkaloids

Chemical Structure

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Source Information

Iotrochota baculifera (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Poecilosclerida Family Iotrochotidae Genus Iotrochota Species Iotrochota baculifera

Hainan Island

DOI: 10.1016/j.bmc.2010.06.052 · Bioorganic & Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

645.6 Da

Threshold ≤ 500

ALogP

3.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

3 violations (MW, HBD, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C32H23NO12S

Molecular Weight:

645.5980 Da

SMILES:

O=C1C(c2ccc(O)c(O)c2)=C2C(=C(c3ccc(O)c(O)c3)C(=O)N2CCc2ccc(OS(=O)(=O)O)cc2)c2cc(O)c(O)cc21

InChIKey:

                        CITDZTXSTAXPTB-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C32H23NO12S/c34-21-7-3-16(11-23(21)36)27-29-19-13-25(38)26(39)14-20(19)31(40)28(17-4-8-22(35)24(37)12-17)30(29)33(32(27)41)10-9-15-1-5-18(6-2-15)45-46(42,43)44/h1-8,11-14,34-39H,9-10H2,(H,42,43,44)

Calculated Properties

ALogP:

3.705 lipophilicity

TPSA:

222.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (4 aromatic)

Chiral Centers:

Fsp³:

0.0625 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003294

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Proline alkaloids

NPClassifier Class:

Pyrrole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20212

Biological Activity Data

No bioactivity data available for this compound.

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