SCS-C002855

diaporine

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Diaporthe sp. (NA)

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

Hainan Island

DOI: 10.1039/c4ob01123f · Organic & Biomolecular Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

606.5 Da

Threshold ≤ 500

ALogP

1.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C30H22O14

Molecular Weight:

606.4920 Da

SMILES:

CO[C@@]12O[C@]1([C@]13O[C@@]1(OC)C(=O)c1cc4oc(C)cc(=O)c4c(O)c1[C@H]3O)[C@H](O)c1c(cc3oc(C)cc(=O)c3c1O)C2=O

InChIKey:

                        LRQHODJQXLXCSC-MYTZRPOQSA-N
                        
                    

InChI:

InChI=1S/C30H22O14/c1-9-5-13(31)19-15(41-9)7-11-17(21(19)33)25(37)27(29(39-3,43-27)23(11)35)28-26(38)18-12(24(36)30(28,40-4)44-28)8-16-20(22(18)34)14(32)6-10(2)42-16/h5-8,25-26,33-34,37-38H,1-4H3/t25-,26-,27+,28+,29+,30+/m1/s1

Calculated Properties

ALogP:

1.310 lipophilicity

TPSA:

219.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

8 (4 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002855

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24856

Biological Activity Data

No bioactivity data available for this compound.

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