SCS-C008365

known tanzawaic acid analogue 9

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

Penicillium steckii SCSIO 41040 (Penicillium)

Original source name: Penicillium steckii SCSIO 41040 | Penicillium steckii

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

South China Sea

DOI: 10.1021/acs.jnatprod.2c00865 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

529.2 Da

Threshold ≤ 500

ALogP

2.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C17H23I2O3-

Molecular Weight:

529.1760 Da

SMILES:

CC1=CC(O)[C@@]2(I)C[C@@H](CO)C[C@@H](C)[C@]2(I)[C@H]1/C=C/C=C/[O-]

InChIKey:

                        FYGKAIGMHAURPS-QKPKVSSRSA-M
                        
                    

InChI:

InChI=1S/C17H24I2O3/c1-11-7-15(22)16(18)9-13(10-21)8-12(2)17(16,19)14(11)5-3-4-6-20/h3-7,12-15,20-22H,8-10H2,1-2H3/p-1/b5-3+,6-4+/t12-,13+,14+,15?,16+,17+/m1/s1

Calculated Properties

ALogP:

2.740 lipophilicity

TPSA:

63.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6471 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008365

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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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