SCS-C006432

chevalone M

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids Class: Triketide meroterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Aspergillus hiratsukae SCSIO 7S2001 (SCSIO 7S2001)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus hiratsukae

South China Sea

DOI: 10.3390/md20010071 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

472.6 Da

Threshold ≤ 500

ALogP

4.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C28H40O6

Molecular Weight:

472.6220 Da

SMILES:

CC(=O)O[C@H]1CC[C@@]2(CO)[C@@H](CC[C@]3(C)[C@@H]2CC[C@]2(C)Oc4cc(C)oc(=O)c4C[C@@H]32)C1(C)C

InChIKey:

                        CZUHZXIPGZGKKG-JMCBHEJHSA-N
                        
                    

InChI:

InChI=1S/C28H40O6/c1-16-13-19-18(24(31)32-16)14-22-26(5)10-7-20-25(3,4)23(33-17(2)30)9-12-28(20,15-29)21(26)8-11-27(22,6)34-19/h13,20-23,29H,7-12,14-15H2,1-6H3/t20-,21-,22-,23-,26+,27-,28+/m0/s1

Calculated Properties

ALogP:

4.815 lipophilicity

TPSA:

85.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.7857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006432

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Triketide meroterpenoids

Glycoside:

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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