SCS-C000415

dihydroaltersolanol A

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

Chemical Structure

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Source Information

Alternaria sp. (mangrove endophytic fungus)

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

South China Sea

DOI: 10.1021/np200766d · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

322.3 Da

Threshold ≤ 500

ALogP

-0.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H18O7

Molecular Weight:

322.3130 Da

SMILES:

COc1cc(O)c2c(c1)[C@H](O)[C@@H]1C(=C[C@@H](O)[C@@](C)(O)[C@@H]1O)C2=O

InChIKey:

                        MLOZPTTXVAPEPM-YXLJTMCISA-N
                        
                    

InChI:

InChI=1S/C16H18O7/c1-16(22)10(18)5-8-12(15(16)21)14(20)7-3-6(23-2)4-9(17)11(7)13(8)19/h3-5,10,12,14-15,17-18,20-22H,1-2H3/t10-,12+,14+,15-,16-/m1/s1

Calculated Properties

ALogP:

-0.341 lipophilicity

TPSA:

127.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4375 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000415

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

Biological Activity Data

No bioactivity data available for this compound.

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