SCS-C007995

aclidinomycin F

Pathway: Alkaloids Glycoside

Chemical Structure

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Download: SDF SMILES

Source Information

Streptomyces niveus SCSIO 3406 (NA)

Original source name: Streptomyces niveus | Streptomyces niveus SCSIO 3406

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

South China Sea · 3536 m

DOI: 10.1021/acs.joc.1c00123 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

390.4 Da

Threshold ≤ 500

ALogP

-1.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H22N2O7

Molecular Weight:

390.3920 Da

SMILES:

COC1=C(C)C(=O)[C@]2(O)C(=C3CO[C@@H]4[C@@H]5C[C@H]6[C@H]([C@H](C2O[C@H]6O)N34)N5C)C1=O

InChIKey:

                        BFWQNAFNVHBAOS-MRJNOWNESA-N
                        
                    

InChI:

InChI=1S/C19H22N2O7/c1-6-14(26-3)13(22)10-9-5-27-17-8-4-7-11(20(8)2)12(21(9)17)16(28-18(7)24)19(10,25)15(6)23/h7-8,11-12,16-18,24-25H,4-5H2,1-3H3/t7-,8-,11+,12+,16?,17+,18+,19+/m0/s1

Calculated Properties

ALogP:

-1.496 lipophilicity

TPSA:

108.77 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.6842 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007995

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

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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