SCS-C004178

phomoindene A

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

Beihai

DOI: 10.1007/s10600-010-9576-7 · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

380.4 Da

Threshold ≤ 500

ALogP

3.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H24O5

Molecular Weight:

380.4400 Da

SMILES:

COC(=O)C1(O)/C(=C\c2ccc(O)cc2)Cc2ccc(CC=C(C)C)c(O)c21

InChIKey:

                        KCRUSPAZNXCQAX-PDGQHHTCSA-N
                        
                    

InChI:

InChI=1S/C23H24O5/c1-14(2)4-7-16-8-9-17-13-18(12-15-5-10-19(24)11-6-15)23(27,22(26)28-3)20(17)21(16)25/h4-6,8-12,24-25,27H,7,13H2,1-3H3/b18-12-

Calculated Properties

ALogP:

3.607 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2609 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004178

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: CMNPD19881

Biological Activity Data

No bioactivity data available for this compound.

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