SCS-C003179

baculiferin G

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

937.8 Da

Threshold ≤ 500

ALogP

2.63

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:

C40H27NO20S3

Molecular Weight:

937.8440 Da

SMILES:

O=C1C(c2ccc(O)c(OS(=O)(=O)O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(OS(=O)(=O)O)c2)C(=O)c2cc(O)c(OS(=O)(=O)O)cc2-3)-c2cc(O)c(O)cc21

InChIKey:

                        QMAUKHCZUABJNA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C40H27NO20S3/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)30(11-18)59-62(50,51)52)39(48)23-14-28(46)27(45)13-21(23)35(37)36-22-16-32(61-64(56,57)58)29(47)15-24(22)40(49)34(38(36)41)19-4-8-26(44)31(12-19)60-63(53,54)55/h1-8,11-16,42-47H,9-10H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)

Calculated Properties

ALogP:

2.634 lipophilicity

TPSA:

351.25 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

8 (6 aromatic)

Chiral Centers:

Fsp³:

0.0500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003179

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20209

Biological Activity Data

No bioactivity data available for this compound.

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