SCS-C001225

Sonneradon D

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

Chemical Structure

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Source Information

Sonneratia apetala (mangrove plant)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Myrtales Family Lythraceae Genus Sonneratia Species Sonneratia apetala

Beibu Gulf

DOI: 10.1016/j.bioorg.2020.103813 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

912.8 Da

Threshold ≤ 500

ALogP

-3.39

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:

C39H44O25

Molecular Weight:

912.7560 Da

SMILES:

O=C(O)c1cc(O[C@@H]2O[C@@H](CO)O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)c(C(=O)COc2ccc(OCCc3ccc(O[C@@H]4O[C@@H](CO)O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)cc2)c(C(=O)O)c1C(=O)O

InChIKey:

                        YYNFFYJTNXZUJM-JTJMAEQSSA-N
                        
                    

InChI:

InChI=1S/C39H44O25/c40-12-22-61-36(55)29(45)27(43)31(47)38(63-22)59-18-3-1-15(2-4-18)9-10-57-16-5-7-17(8-6-16)58-14-20(42)25-21(11-19(33(49)50)24(34(51)52)26(25)35(53)54)60-39-32(48)28(44)30(46)37(56)62-23(13-41)64-39/h1-8,11,22-23,27-32,36-41,43-48,55-56H,9-10,12-14H2,(H,49,50)(H,51,52)(H,53,54)/t22-,23-,27+,28+,29-,30-,31-,32-,36-,37-,38+,39+/m0/s1

Calculated Properties

ALogP:

-3.393 lipophilicity

TPSA:

405.11 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (3 aromatic)

Chiral Centers:

Fsp³:

0.4359 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001225

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

Biological Activity Data

No bioactivity data available for this compound.

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