SCS-C008097

7-O-methylpenicitor A

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Penicillium sp. (associated with sponge Callyspongia sp.) XWS02F62 (NA)

Original source name: Penicillium sp. XWS02F62 (isolated from sponge Callyspongia sp.)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.1002/mrc.4930 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

316.4 Da

Threshold ≤ 500

ALogP

3.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H20O5

Molecular Weight:

316.3530 Da

SMILES:

CCCC1Cc2cc3cc(OC)cc(OC)c3c(O)c2C(=O)O1

InChIKey:

                        NCZGUFKZGWCKMO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H20O5/c1-4-5-12-7-11-6-10-8-13(21-2)9-14(22-3)15(10)17(19)16(11)18(20)23-12/h6,8-9,12,19H,4-5,7H2,1-3H3

Calculated Properties

ALogP:

3.444 lipophilicity

TPSA:

64.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3889 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008097

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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