SCS-C006176

4,8-dihydroxy-1-tetralone

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthalenones | Naphthoquinones

Chemical Structure

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Download: SDF SMILES

Source Information

Pestalotiopsis heterocornis XWS03F09 (sponge)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Pestalotiopsis Species Pestalotiopsis heterocornis

South China Sea

DOI: 10.3390/molecules24142655 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

178.2 Da

Threshold ≤ 500

ALogP

1.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H10O3

Molecular Weight:

178.1870 Da

SMILES:

O=C1CC[C@H](O)c2cccc(O)c21

InChIKey:

                        ZXYYTDCENDYKBR-ZETCQYMHSA-N
                        
                    

InChI:

InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m0/s1

Calculated Properties

ALogP:

1.402 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006176

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthalenones Naphthoquinones

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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