SCS-C004074

6-O-demethylmonocerin

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species NA

Xisha Islands

DOI: 10.1039/c5ra11185d · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

294.3 Da

Threshold ≤ 500

ALogP

2.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H18O6

Molecular Weight:

294.3030 Da

SMILES:

CCC[C@H]1C[C@H]2OC(=O)c3c(cc(O)c(OC)c3O)[C@H]2O1

InChIKey:

                        ZXWQOPCWRZRWHP-JVQVWZCXSA-N
                        
                    

InChI:

InChI=1S/C15H18O6/c1-3-4-7-5-10-13(20-7)8-6-9(16)14(19-2)12(17)11(8)15(18)21-10/h6-7,10,13,16-17H,3-5H2,1-2H3/t7-,10+,13+/m0/s1

Calculated Properties

ALogP:

2.276 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004074

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Isocoumarins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25968

Biological Activity Data

No bioactivity data available for this compound.

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