SCS-C004934

marfuraquinocin A

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthoquinones

Chemical Structure

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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.

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Source Information

Actinoalloteichus cyanogriseus (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Pseudonocardiales Family Pseudonocardiaceae Genus Actinoalloteichus Species Actinoalloteichus cyanogriseus

South China Sea

DOI: 10.1021/np4006025 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

424.5 Da

Threshold ≤ 500

ALogP

5.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H32O5

Molecular Weight:

424.5370 Da

SMILES:

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

InChIKey:

                        OOGVVQMYQYWZGB-OIVWUYHGSA-N
                        
                    

InChI:

InChI=1S/C26H32O5/c1-14-8-7-10-25(3,4)17(14)9-11-26(5)15(2)31-24-21-16(12-19(28)22(24)26)23(29)20(30-6)13-18(21)27/h12-13,15,17,28H,1,7-11H2,2-6H3/t15-,17?,26-/m1/s1

Calculated Properties

ALogP:

5.503 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.5385 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004934

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 CMNPD: CMNPD23216

Biological Activity Data

No bioactivity data available for this compound.

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