SCS-C004759

alterporriol W

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

Chemical Structure

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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

602.5 Da

Threshold ≤ 500

ALogP

2.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

3 violations (MW, HBD, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C32H26O12

Molecular Weight:

602.5480 Da

SMILES:

COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc(O)c4c3C(=O)C3=C(C[C@@H](O)[C@@](C)(O)[C@@H]3O)C4=O)c1C2=O

InChIKey:

                        ZTVZWEOOAHOBDR-YSMSDFMNSA-N
                        
                    

InChI:

InChI=1S/C32H26O12/c1-10-5-12-20(29(39)19-13(27(12)37)6-11(43-3)7-15(19)33)24(26(10)36)23-17(44-4)9-16(34)22-25(23)30(40)21-14(28(22)38)8-18(35)32(2,42)31(21)41/h5-7,9,18,31,33-36,41-42H,8H2,1-4H3/t18-,31-,32-/m1/s1

Calculated Properties

ALogP:

2.123 lipophilicity

TPSA:

208.12 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (3 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004759

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: CMNPD24954

Biological Activity Data

No bioactivity data available for this compound.

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