SCS-C004832

alterporriol V

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Anthraquinones and anthrones

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Stemphylium sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Stemphylium Species NA

South China Sea

DOI: 10.1021/np500340y · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

566.5 Da

Threshold ≤ 500

ALogP

4.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C32H22O10

Molecular Weight:

566.5180 Da

SMILES:

COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(O)c(C)cc4c3C(=O)c3c(O)cc(OC)cc3C4=O)c1C2=O

InChIKey:

                        YMUYQXVUCQBXAD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C32H22O10/c1-11-5-15-23(31(39)21-17(29(15)37)7-13(41-3)9-19(21)33)25(27(11)35)26-24-16(6-12(2)28(26)36)30(38)18-8-14(42-4)10-20(34)22(18)32(24)40/h5-10,33-36H,1-4H3

Calculated Properties

ALogP:

4.361 lipophilicity

TPSA:

167.66 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (4 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004832

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polycyclic aromatic polyketides

NPClassifier Class:

Anthraquinones and anthrones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24953

Biological Activity Data

No bioactivity data available for this compound.

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