SCS-C008414

abierixin

Pathway: Polyketides Superclass: Polyethers Class: Polyether ionophores Glycoside

Chemical Structure

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Source Information

Streptomyces sp. (bacterium)

Original source name: Streptomyces sp. SCSIO 1934

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

South China Sea · 200 m · E111°26.118', N18°34.363'

Year: 2011

Drug-likeness (Lipinski Ro5)

Molecular Weight

725.0 Da

Threshold ≤ 500

ALogP

5.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C40H68O11

Molecular Weight:

724.9730 Da

SMILES:

CO[C@@H]1C[C@@H](C[C@H](O)CC[C@H](C)/C=C(\C)C(=O)O)O[C@]2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C

InChIKey:

                        JQESXHYTUWEFCM-IIGMHIQOSA-N
                        
                    

InChI:

InChI=1S/C40H68O11/c1-22(15-25(4)36(43)44)11-12-29(42)18-30-19-31(46-10)28(7)40(48-30)27(6)20-38(9,51-40)33-13-14-37(8,49-33)35-24(3)17-32(47-35)34-23(2)16-26(5)39(45,21-41)50-34/h15,22-24,26-35,41-42,45H,11-14,16-21H2,1-10H3,(H,43,44)/b25-15+/t22-,23-,24-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1

Calculated Properties

ALogP:

5.609 lipophilicity

TPSA:

153.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.9250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008414

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polyethers

NPClassifier Class:

Polyether ionophores

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Other specified activity	biological activity	livestock	— Structured numeric value is not available in this record; see the primary reference.	—
Other specified activity	biological activity	—	— Structured numeric value is not available in this record; see the primary reference.	—

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