SCS-C004530

territrem E

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

Chemical Structure

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Source Information

Aspergillus terreus (mangrove endophytic fungus)

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

South China Sea

DOI: 10.3390/md12126113 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

482.5 Da

Threshold ≤ 500

ALogP

3.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C27H30O8

Molecular Weight:

482.5290 Da

SMILES:

COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)ccc1O

InChIKey:

                        NXPWSGHHZIMMOV-HVWQDESWSA-N
                        
                    

InChI:

InChI=1S/C27H30O8/c1-23(2)9-8-21(29)25(4)26(23,31)11-10-24(3)27(25,32)14-16-19(35-24)13-18(34-22(16)30)15-6-7-17(28)20(12-15)33-5/h6-9,12-13,28,31-32H,10-11,14H2,1-5H3/t24-,25+,26-,27-/m1/s1

Calculated Properties

ALogP:

3.142 lipophilicity

TPSA:

126.43 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.4815 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004530

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 CMNPD: CMNPD24601

Biological Activity Data

No bioactivity data available for this compound.

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