SCS-C004416

hansforester K

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

Chemical Structure

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Source Information

Ascotricha sinuosa (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus Ascotricha Species Ascotricha sinuosa

South China Sea

DOI: 10.1039/c8ra08606k · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

490.5 Da

Threshold ≤ 500

ALogP

2.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H30O10

Molecular Weight:

490.5050 Da

SMILES:

C[C@H](Cc1cc(O)cc(O)c1)OC(=O)C[C@@H](C)OC(=O)c1c(O)cc(O)cc1CC(=O)C[C@@H](C)O

InChIKey:

                        MJFXZXHYMQMYRY-RBSFLKMASA-N
                        
                    

InChI:

InChI=1S/C25H30O10/c1-13(26)4-18(27)9-17-10-21(30)12-22(31)24(17)25(33)35-15(3)6-23(32)34-14(2)5-16-7-19(28)11-20(29)8-16/h7-8,10-15,26,28-31H,4-6,9H2,1-3H3/t13-,14-,15-/m1/s1

Calculated Properties

ALogP:

2.501 lipophilicity

TPSA:

170.82 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004416

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: CMNPD30598

Biological Activity Data

No bioactivity data available for this compound.

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