SCS-C004977

neoabyssomicin A2

Pathway: Terpenoids

Chemical Structure

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Source Information

Streptomyces koyangensis (NA)

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

South China Sea

DOI: 10.1021/acs.jnatprod.8b00448 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

364.4 Da

Threshold ≤ 500

ALogP

0.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H24O7

Molecular Weight:

364.3940 Da

SMILES:

C[C@H]1CCC(=O)[C@@H]2C(=O)O[C@]34C[C@H](C)[C@](C)(OC3=O)[C@@H](O)[C@@H]4[C@H]2CC1=O

InChIKey:

                        SSTZMQDHQKBAOO-BROVLLADSA-N
                        
                    

InChI:

InChI=1S/C19H24O7/c1-8-4-5-11(20)13-10(6-12(8)21)14-15(22)18(3)9(2)7-19(14,17(24)26-18)25-16(13)23/h8-10,13-15,22H,4-7H2,1-3H3/t8-,9-,10-,13+,14-,15-,18-,19-/m0/s1

Calculated Properties

ALogP:

0.805 lipophilicity

TPSA:

106.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7895 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004977

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30071

Biological Activity Data

No bioactivity data available for this compound.

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