SCS-C006241

tanzawaic acid M

Pathway: Polyketides Superclass: Cyclic polyketides Class: Decalins with side chains

Chemical Structure

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Download: SDF SMILES

Source Information

Penicillium steckii (Penicillium)

Original source name: Penicillium steckii | Penicillium stecki

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

South China Sea

DOI: 10.3390/md24050147 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

290.4 Da

Threshold ≤ 500

ALogP

3.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H26O3

Molecular Weight:

290.4030 Da

SMILES:

CC1C=CC2CC(CO)CC(C)C2C1C=CC=CC(=O)O

InChIKey:

                        RMLBKOQRHHEZRT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H26O3/c1-12-7-8-15-10-14(11-19)9-13(2)18(15)16(12)5-3-4-6-17(20)21/h3-8,12-16,18-19H,9-11H2,1-2H3,(H,20,21)

Calculated Properties

ALogP:

3.276 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6111 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006241

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Decalins with side chains

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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