SCS-C000470

3'-OH-tetrahydro-auroglaucin

Pathway: Polyketides

Chemical Structure

Structure of 3'-OH-tetrahydro-auroglaucin

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Eurotium sp. (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Eurotium Species NA

South China Sea

DOI: 10.1080/14786419.2016.1230116 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

318.4 Da

Threshold ≤ 500

ALogP

3.98

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H26O4

Molecular Weight:

318.4130 Da

SMILES:

CCCCC(O)/C=C/c1c(O)cc(CC=C(C)C)c(O)c1C=O

InChIKey:

                        ODHGKWRJNLFKET-MDZDMXLPSA-N
                        
                    

InChI:

InChI=1S/C19H26O4/c1-4-5-6-15(21)9-10-16-17(12-20)19(23)14(11-18(16)22)8-7-13(2)3/h7,9-12,15,21-23H,4-6,8H2,1-3H3/b10-9+

Calculated Properties

ALogP:

3.983 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4211 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000470

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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