SCS-C005295

diaporindene C

Pathway: Terpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Diaporthe abdita (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Diaporthe Species Diaporthe abdita

Zhuhai

DOI: 10.1021/acs.joc.8b01738 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

426.5 Da

Threshold ≤ 500

ALogP

3.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H30O6

Molecular Weight:

426.5090 Da

SMILES:

Cc1cc2c(c([C@@H]3c4c(ccc(O)c4C=O)C[C@@H]3C(C)(C)O)c1)O[C@H](C(C)(C)O)CO2

InChIKey:

                        VKNKNPXXDILXOC-XJABCFGWSA-N
                        
                    

InChI:

InChI=1S/C25H30O6/c1-13-8-15(23-19(9-13)30-12-20(31-23)25(4,5)29)22-17(24(2,3)28)10-14-6-7-18(27)16(11-26)21(14)22/h6-9,11,17,20,22,27-29H,10,12H2,1-5H3/t17-,20-,22-/m0/s1

Calculated Properties

ALogP:

3.499 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.4800 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005295

NPClassifier Pathway:

Terpenoids

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: CMNPD30877

Biological Activity Data

No bioactivity data available for this compound.

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