SCS-C004727

hansforester I

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

620.6 Da

Threshold ≤ 500

ALogP

2.52

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:

C30H36O14

Molecular Weight:

620.6040 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)cc1CC(=O)C[C@@H](C)O

InChIKey:

                        NDOHHEDAXKQGBY-QBPKDAKJSA-N
                        
                    

InChI:

InChI=1S/C30H36O14/c1-14(31)5-20(32)10-19-11-22(34)13-24(36)28(19)30(41)44-17(4)8-26(39)42-15(2)6-18-9-21(33)12-23(35)27(18)29(40)43-16(3)7-25(37)38/h9,11-17,31,33-36H,5-8,10H2,1-4H3,(H,37,38)/t14-,15-,16-,17-/m1/s1

Calculated Properties

ALogP:

2.521 lipophilicity

TPSA:

234.42 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.4333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004727

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: CMNPD30596

Biological Activity Data

No bioactivity data available for this compound.

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