SCS-C005287

maculalactone M

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

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Source Information

Kyrtuthrix maculans (NA)

Kingdom Bacillati Phylum Cyanobacteriota Class Cyanophyceae Order Nostocales Family Rivulariaceae Genus Kyrtuthrix Species Kyrtuthrix maculans

Hong Kong

DOI: 10.1039/b305250h · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

516.6 Da

Threshold ≤ 500

ALogP

6.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C34H28O5

Molecular Weight:

516.5930 Da

SMILES:

O=C(O)C[C@H](c1ccccc1)[C@@]1(Cc2ccccc2)OC(=O)C(Cc2ccccc2)=C1C(=O)c1ccccc1

InChIKey:

                        COUKTGIAAFYSMG-ANHUGMMASA-N
                        
                    

InChI:

InChI=1S/C34H28O5/c35-30(36)22-29(26-17-9-3-10-18-26)34(23-25-15-7-2-8-16-25)31(32(37)27-19-11-4-12-20-27)28(33(38)39-34)21-24-13-5-1-6-14-24/h1-20,29H,21-23H2,(H,35,36)/t29-,34-/m1/s1

Calculated Properties

ALogP:

6.205 lipophilicity

TPSA:

80.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (4 aromatic)

Chiral Centers:

Fsp³:

0.1471 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005287

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD12485

Biological Activity Data

No bioactivity data available for this compound.

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