SCS-C005052

hansforester J

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

534.6 Da

Threshold ≤ 500

ALogP

2.86

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C27H34O11

Molecular Weight:

534.5580 Da

SMILES:

C[C@H](Cc1cc(O)cc(O)c1)OC(=O)C[C@@H](C)OC(=O)c1c(O)cc(O)cc1C[C@@H](C)OC(=O)C[C@@H](C)O

InChIKey:

                        VBVVLENGSKTSOM-QBPKDAKJSA-N
                        
                    

InChI:

InChI=1S/C27H34O11/c1-14(28)5-24(33)37-16(3)7-19-11-22(31)13-23(32)26(19)27(35)38-17(4)8-25(34)36-15(2)6-18-9-20(29)12-21(30)10-18/h9-17,28-32H,5-8H2,1-4H3/t14-,15-,16-,17-/m1/s1

Calculated Properties

ALogP:

2.864 lipophilicity

TPSA:

180.05 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.4444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005052

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: CMNPD30597

Biological Activity Data

No bioactivity data available for this compound.

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