SCS-C004693

acaromycin A

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthoquinones

Chemical Structure

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Source Information

Acaromyces ingoldii (NA)

Kingdom Fungi Phylum Basidiomycota Class Exobasidiomycetes Order Exobasidiales Family Cryptobasidiaceae Genus Acaromyces Species Acaromyces ingoldii

South China Sea

DOI: 10.3390/molecules21040371 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

276.2 Da

Threshold ≤ 500

ALogP

0.17

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H12O6

Molecular Weight:

276.2440 Da

SMILES:

C[C@H]1OC2=C(C(=O)c3cc(O)ccc3C2=O)[C@@H](O)[C@H]1O

InChIKey:

                        CLKVHJGGKIYZHP-SILAYFOJSA-N
                        
                    

InChI:

InChI=1S/C14H12O6/c1-5-10(16)13(19)9-11(17)8-4-6(15)2-3-7(8)12(18)14(9)20-5/h2-5,10,13,15-16,19H,1H3/t5-,10+,13-/m1/s1

Calculated Properties

ALogP:

0.166 lipophilicity

TPSA:

104.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004693

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: CMNPD27284

Biological Activity Data

No bioactivity data available for this compound.

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