SCS-C005005

alterporriol U

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

606.6 Da

Threshold ≤ 500

ALogP

1.94

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:

C32H30O12

Molecular Weight:

606.5800 Da

SMILES:

COc1cc2c(c(O)c1-c1c(OC)cc(O)c3c1C(=O)C1=C(C[C@@H](O)[C@@](C)(O)C1)C3=O)C(=O)C1=C(C[C@](C)(O)[C@H](O)C1)C2=O

InChIKey:

                        JQTNVWBFASHYGV-NLYGGHDJSA-N
                        
                    

InChI:

InChI=1S/C32H30O12/c1-31(41)9-14-11(6-19(31)34)27(37)21-13(26(14)36)5-17(43-3)24(30(21)40)23-18(44-4)8-16(33)22-25(23)29(39)15-10-32(2,42)20(35)7-12(15)28(22)38/h5,8,19-20,33-35,40-42H,6-7,9-10H2,1-4H3/t19-,20-,31+,32+/m1/s1

Calculated Properties

ALogP:

1.945 lipophilicity

TPSA:

208.12 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (2 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005005

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: CMNPD24952

Biological Activity Data

No bioactivity data available for this compound.

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