SCS-C003114

baculiferin M

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

715.6 Da

Threshold ≤ 500

ALogP

1.82

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:

C34H21NO15S

Molecular Weight:

715.6010 Da

SMILES:

O=C(O)Cn1c2c(c3c1=C(c1ccc(O)c(O)c1)C(=O)c1cc(O)c(OS(=O)(=O)O)cc1-3)-c1cc(O)c(O)cc1C(=O)C=2c1ccc(O)c(O)c1

InChIKey:

                        NELPKXPHZAGEQB-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C34H21NO15S/c36-18-3-1-12(5-20(18)38)27-31-29(14-7-22(40)23(41)8-16(14)33(27)45)30-15-10-25(50-51(47,48)49)24(42)9-17(15)34(46)28(32(30)35(31)11-26(43)44)13-2-4-19(37)21(39)6-13/h1-10,36-42H,11H2,(H,43,44)(H,47,48,49)

Calculated Properties

ALogP:

1.818 lipophilicity

TPSA:

281.58 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (5 aromatic)

Chiral Centers:

Fsp³:

0.0294 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003114

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: CMNPD20214

Biological Activity Data

No bioactivity data available for this compound.

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