SCS-C002070

penicitrinne A

Pathway: Shikimates and Phenylpropanoids Superclass: Flavonoids Class: Flavones

Chemical Structure

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Source Information

Cladosporium sp. SCSIO 41318 (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Cladosporiales Family Cladosporiaceae Genus Cladosporium Species NA

South China Sea

DOI: 10.1002/cbdv.202401751 · Chemistry & Biodiversity

Peniophora sp. SCSIO 41203 (NA)

Original source name: Peniophora sp. | Peniophora sp. SCSIO41203

Kingdom Fungi Phylum Basidiomycota Class Agaricomycetes Order Russulales Family Peniophoraceae Genus Peniophora Species Peniophora sp.

South China Sea

DOI: 10.3390/md22050218 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

380.4 Da

Threshold ≤ 500

ALogP

4.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H24O5

Molecular Weight:

380.4400 Da

SMILES:

Cc1c2c(c3oc4cc(=O)c(C)c5c-4c(c3c1O)O[C@H](C)[C@H]5C)O[C@H](C)[C@H]2C

InChIKey:

                        WZDGQCYEIYZRBL-NRMKKVEVSA-N
                        
                    

InChI:

InChI=1S/C23H24O5/c1-8-12(5)26-21-18-15(7-14(24)10(3)16(8)18)28-23-19(21)20(25)11(4)17-9(2)13(6)27-22(17)23/h7-9,12-13,25H,1-6H3/t8-,9-,12-,13-/m1/s1

Calculated Properties

ALogP:

4.989 lipophilicity

TPSA:

68.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.4348 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002070

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Flavonoids

NPClassifier Class:

Flavones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	—	22Rv1 cells	85.1 μM	10.1002/cbdv.202401751 Chemistry & Biodiversity

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