SCS-C002607

phomopsis-H76 B

Pathway: Shikimates and Phenylpropanoids Superclass: Diazotetronic acids and derivatives

Chemical Structure

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Source Information

Phomopsis sp. (fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Phomopsis Species NA

Dongzhaigang

DOI: 10.1002/ejoc.201000329 · European Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

506.5 Da

Threshold ≤ 500

ALogP

5.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C30H18O8

Molecular Weight:

506.4660 Da

SMILES:

O=c1occ(-c2ccc(O)cc2)c2c1C=C/C(=C\C=C1/C=Cc3c(c(-c4ccc(O)cc4)coc3=O)O1)O2

InChIKey:

                        HWVJVAZDAQUPKX-VGENTYGXSA-N
                        
                    

InChI:

InChI=1S/C30H18O8/c31-19-5-1-17(2-6-19)25-15-35-29(33)23-13-11-21(37-27(23)25)9-10-22-12-14-24-28(38-22)26(16-36-30(24)34)18-3-7-20(32)8-4-18/h1-16,31-32H/b21-9+,22-10+

Calculated Properties

ALogP:

5.617 lipophilicity

TPSA:

119.34 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (4 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002607

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Diazotetronic acids and derivatives

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19883

Biological Activity Data

No bioactivity data available for this compound.

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