SCS-C004064

Cladosacid

Pathway: Terpenoids Superclass: Apocarotenoids Class: Apocarotenoids(ε-)

Chemical Structure

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Download: SDF SMILES

Source Information

Cladosporium sp. (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Cladosporiales Family Cladosporiaceae Genus Cladosporium Species NA

Xisha Islands

DOI: 10.3390/md16020071 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

250.3 Da

Threshold ≤ 500

ALogP

3.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O3

Molecular Weight:

250.3380 Da

SMILES:

CC1=CC(=O)CC(C)(C)[C@H]1CC/C(C)=C/C(=O)O

InChIKey:

                        ZFJSQMZNZSWOPM-RSPDNQDQSA-N
                        
                    

InChI:

InChI=1S/C15H22O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h7-8,13H,5-6,9H2,1-4H3,(H,17,18)/b10-7+/t13-/m0/s1

Calculated Properties

ALogP:

3.359 lipophilicity

TPSA:

54.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004064

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Apocarotenoids

NPClassifier Class:

Apocarotenoids(ε-)

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30495

Biological Activity Data

No bioactivity data available for this compound.

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