SCS-C006020

trieffusol A

Pathway: Polyketides

Chemical Structure

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Source Information

Trichobotrys effusa (NA)

Original source name: Trichobotrys effuse | Trichobotrys effuse FS524

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family NA Genus Trichobotrys Species Trichobotrys effusa

Offshore Hainan Island · 1428 m · 110°59′04″E, 18°00′47″N

DOI: 10.3390/md18030134 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

430.5 Da

Threshold ≤ 500

ALogP

0.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H26O8

Molecular Weight:

430.4530 Da

SMILES:

CCC1(O)C(=O)C2=C(C[C@@H]1O)OC1=C(C(=O)C(O)(CC)[C@@H](O)C1)C2c1ccc(O)cc1

InChIKey:

                        NTXVNAGRTLWEJY-IHAXUORTSA-N
                        
                    

InChI:

InChI=1S/C23H26O8/c1-3-22(29)15(25)9-13-18(20(22)27)17(11-5-7-12(24)8-6-11)19-14(31-13)10-16(26)23(30,4-2)21(19)28/h5-8,15-17,24-26,29-30H,3-4,9-10H2,1-2H3/t15-,16-,17?,22?,23?/m0/s1

Calculated Properties

ALogP:

0.964 lipophilicity

TPSA:

144.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.4783 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006020

NPClassifier Pathway:

Polyketides

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

Biological Activity Data

No bioactivity data available for this compound.

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