SCS-C000386

daldinin H

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

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Source Information

Penicillium glabrum glmu003 (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium glabrum

South China Sea

DOI: 10.1002/cbdv.202100663 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

436.4 Da

Threshold ≤ 500

ALogP

1.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H24O10

Molecular Weight:

436.4000 Da

SMILES:

CC(=O)O[C@@H]1C2=CC(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO[C@@]12O[C@@H](C)CC[C@H]2OC(C)=O

InChIKey:

                        FHJLYQODAHDGIV-YQMOEFSDSA-N
                        
                    

InChI:

InChI=1S/C21H24O10/c1-10-6-7-17(28-11(2)22)21(30-10)19(29-12(3)23)14-8-16(25)20(5,31-13(4)24)18(26)15(14)9-27-21/h8-10,17,19H,6-7H2,1-5H3/t10-,17+,19+,20+,21-/m0/s1

Calculated Properties

ALogP:

1.059 lipophilicity

TPSA:

131.50 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000386

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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