SCS-C002550

penicitor A

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

Haikou Bay

DOI: 10.1007/s12272-016-0844-3 · Archives of Pharmacal Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

302.3 Da

Threshold ≤ 500

ALogP

3.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H18O5

Molecular Weight:

302.3260 Da

SMILES:

CCC[C@H]1Cc2cc3cc(O)cc(OC)c3c(O)c2C(=O)O1

InChIKey:

                        LQXFOORJOXBOQS-LBPRGKRZSA-N
                        
                    

InChI:

InChI=1S/C17H18O5/c1-3-4-12-7-10-5-9-6-11(18)8-13(21-2)14(9)16(19)15(10)17(20)22-12/h5-6,8,12,18-19H,3-4,7H2,1-2H3/t12-/m0/s1

Calculated Properties

ALogP:

3.141 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3529 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002550

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: CMNPD28962

Biological Activity Data

No bioactivity data available for this compound.

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