SCS-C002631

phomopsis-H76 C

Pathway: Shikimates and Phenylpropanoids

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

596.5 Da

Threshold ≤ 500

ALogP

5.43

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C30H16N2O12

Molecular Weight:

596.4600 Da

SMILES:

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

InChIKey:

                        RJHAVPXRQFPYCO-SCGPFSFSSA-N
                        
                    

InChI:

InChI=1S/C30H16N2O12/c33-15-1-7-19(25(11-15)31(37)38)23-13-41-29(35)21-9-5-17(43-27(21)23)3-4-18-6-10-22-28(44-18)24(14-42-30(22)36)20-8-2-16(34)12-26(20)32(39)40/h1-14,33-34H/b17-3+,18-4+

Calculated Properties

ALogP:

5.434 lipophilicity

TPSA:

205.62 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-C002631

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19884

Biological Activity Data

No bioactivity data available for this compound.

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