SCS-C002994

baculiferin O

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Simple coumarins

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

447.3 Da

Threshold ≤ 500

ALogP

1.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H9NO11S

Molecular Weight:

447.3330 Da

SMILES:

O=c1oc2cc(O)c(O)cc2c2c1[nH]c1c(=O)oc3cc(O)c(OS(=O)(=O)O)cc3c12

InChIKey:

                        NVCJNQRNOQCIKV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H9NO11S/c20-7-1-5-10(3-8(7)21)28-17(23)15-13(5)14-6-2-12(30-31(25,26)27)9(22)4-11(6)29-18(24)16(14)19-15/h1-4,19-22H,(H,25,26,27)

Calculated Properties

ALogP:

1.832 lipophilicity

TPSA:

200.50 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (5 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002994

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Simple coumarins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20216

Biological Activity Data

No bioactivity data available for this compound.

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