SCS-C007642

14-hydroxyasperentin

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

308.3 Da

Threshold ≤ 500

ALogP

1.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H20O6

Molecular Weight:

308.3300 Da

SMILES:

C[C@@H]1O[C@@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)CC[C@@H]1O

InChIKey:

                        IEOXNDOOKTVJRQ-KKBFJBPOSA-N
                        
                    

InChI:

InChI=1S/C16H20O6/c1-8-13(18)3-2-11(21-8)7-12-5-9-4-10(17)6-14(19)15(9)16(20)22-12/h4,6,8,11-13,17-19H,2-3,5,7H2,1H3/t8-,11+,12+,13-/m0/s1

Calculated Properties

ALogP:

1.498 lipophilicity

TPSA:

96.22 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-C007642

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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