SCS-C001872

Marfuraquinocin B

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthoquinones

Chemical Structure

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Download: SDF SMILES

Source Information

Streptomyces niveus SCSIO 3406 (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species Streptomyces niveus

South China Sea · -3536 m · E 120°0.250′, N 20°22.971′

DOI: 10.1021/np4006025 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

438.6 Da

Threshold ≤ 500

ALogP

5.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H34O5

Molecular Weight:

438.6000 Da

SMILES:

C=C1CCCC(C)(C)C1CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1CC)C(=O)C=C(OC)C3=O

InChIKey:

                        FBKTXRWCMSOJAX-RMUHDCPJSA-N
                        
                    

InChI:

InChI=1S/C27H34O5/c1-7-21-27(5,12-10-17-15(2)9-8-11-26(17,3)4)23-19(29)13-16-22(25(23)32-21)18(28)14-20(31-6)24(16)30/h13-14,17,21,29H,2,7-12H2,1,3-6H3/t17?,21-,27+/m1/s1

Calculated Properties

ALogP:

5.893 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001872

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

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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