SCS-C005004

dendrodochol A

Pathway: Polyketides Superclass: Miscellaneous polyketides Class: Miscellaneous polyketides

Chemical Structure

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Source Information

Dendrodochium sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Bionectriaceae Genus Dendrodochium Species NA

South China Sea

DOI: 10.1021/np500024r · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.3 Da

Threshold ≤ 500

ALogP

0.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H20O4

Molecular Weight:

252.3100 Da

SMILES:

C/C=C/C=C/C=C/[C@H]1C[C@@H](O)[C@H](O)C(=O)[C@@H]1CO

InChIKey:

                        CFWZSOWYRXUYSO-XTZRUMPKSA-N
                        
                    

InChI:

InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h2-7,10-12,14-16,18H,8-9H2,1H3/b3-2+,5-4+,7-6+/t10-,11+,12+,14-/m0/s1

Calculated Properties

ALogP:

0.594 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005004

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Miscellaneous polyketides

NPClassifier Class:

Miscellaneous polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24666

Biological Activity Data

No bioactivity data available for this compound.

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