SCS-C004789

dendrodochol D

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

270.3 Da

Threshold ≤ 500

ALogP

-0.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H22O5

Molecular Weight:

270.3250 Da

SMILES:

C[C@@H](O)/C=C/C=C/[C@H]1OC[C@H]2[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]21

InChIKey:

                        KBKBJVZZIPXQCD-HGQLRBIYSA-N
                        
                    

InChI:

InChI=1S/C14H22O5/c1-8(15)4-2-3-5-12-9-6-11(16)14(18)13(17)10(9)7-19-12/h2-5,8-18H,6-7H2,1H3/b4-2+,5-3+/t8-,9+,10-,11-,12-,13-,14+/m1/s1

Calculated Properties

ALogP:

-0.403 lipophilicity

TPSA:

90.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004789

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: CMNPD24669

Biological Activity Data

No bioactivity data available for this compound.

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