SCS-C004437

isobutyrolactone V

Pathway: Shikimates and Phenylpropanoids Superclass: Diazotetronic acids and derivatives | Lignans Class: Neolignans | Pulvinones

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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

Aspergillus terreus (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus terreus

South China Sea

DOI: 10.3390/md12126113 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

382.4 Da

Threshold ≤ 500

ALogP

2.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H22O6

Molecular Weight:

382.4120 Da

SMILES:

CC1(C)Oc2ccc(C[C@H]3OC(=O)C(O)=C3c3ccc(O)cc3)cc2C[C@@H]1O

InChIKey:

                        OFDJVCBYZMERME-MSOLQXFVSA-N
                        
                    

InChI:

InChI=1S/C22H22O6/c1-22(2)18(24)11-14-9-12(3-8-16(14)28-22)10-17-19(20(25)21(26)27-17)13-4-6-15(23)7-5-13/h3-9,17-18,23-25H,10-11H2,1-2H3/t17-,18+/m1/s1

Calculated Properties

ALogP:

2.904 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.3182 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004437

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Diazotetronic acids and derivatives Lignans

NPClassifier Class:

Neolignans Pulvinones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24604

Biological Activity Data

No bioactivity data available for this compound.

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