SCS-C005697

15G256pi

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Simple phenolic acids

Chemical Structure

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Source Information

Halorosellinia oceanica (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus Halorosellinia Species Halorosellinia oceanica

Shenzhen

DOI: 10.1039/b305250h · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

578.6 Da

Threshold ≤ 500

ALogP

2.56

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

3 violations (MW, HBD, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C28H34O13

Molecular Weight:

578.5670 Da

SMILES:

C[C@H](Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O)OC(=O)C[C@@H](C)OC(=O)c1c(O)cc(O)cc1C[C@@H](C)O

InChIKey:

                        BXRYQSJVKZGYMP-KLHDSHLOSA-N
                        
                    

InChI:

InChI=1S/C28H34O13/c1-13(29)5-17-9-19(30)11-21(32)25(17)27(37)41-16(4)8-24(36)39-14(2)6-18-10-20(31)12-22(33)26(18)28(38)40-15(3)7-23(34)35/h9-16,29-33H,5-8H2,1-4H3,(H,34,35)/t13-,14-,15-,16-/m1/s1

Calculated Properties

ALogP:

2.562 lipophilicity

TPSA:

217.35 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005697

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD12446

Biological Activity Data

No bioactivity data available for this compound.

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