SCS-C004837

hansforester A

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

Chemical Structure

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Download: SDF SMILES

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

684.7 Da

Threshold ≤ 500

ALogP

4.45

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:

C35H40O14

Molecular Weight:

684.6910 Da

SMILES:

Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1

InChIKey:

                        RWKBSPLSXUPIGE-XRXFAXGQSA-N
                        
                    

InChI:

InChI=1S/C35H40O14/c1-17-6-24(36)15-28(40)32(17)34(44)48-20(4)9-31(43)47-19(3)8-23-13-27(39)16-29(41)33(23)35(45)49-21(5)10-30(42)46-18(2)7-22-11-25(37)14-26(38)12-22/h6,11-16,18-21,36-41H,7-10H2,1-5H3/t18-,19-,20-,21-/m1/s1

Calculated Properties

ALogP:

4.448 lipophilicity

TPSA:

226.58 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.3714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004837

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: CMNPD30588

Biological Activity Data

No bioactivity data available for this compound.

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