SCS-C007643

14-hydroxyasperentin B

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

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

South China Sea

DOI: 10.1002/cbdv.202401544 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

324.3 Da

Threshold ≤ 500

ALogP

1.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H20O7

Molecular Weight:

324.3290 Da

SMILES:

C[C@@H]1O[C@@H](C[C@H]2Cc3c(O)c(O)cc(O)c3C(=O)O2)CC[C@@H]1O

InChIKey:

                        PNVWDYWFPWLRED-DKIAZLNASA-N
                        
                    

InChI:

InChI=1S/C16H20O7/c1-7-11(17)3-2-8(22-7)4-9-5-10-14(16(21)23-9)12(18)6-13(19)15(10)20/h6-9,11,17-20H,2-5H2,1H3/t7-,8+,9-,11-/m0/s1

Calculated Properties

ALogP:

1.203 lipophilicity

TPSA:

116.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5625 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007643

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

Biological Activity Data

No bioactivity data available for this compound.

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