SCS-C005372

racemobutenolid B

Pathway: Terpenoids

Chemical Structure

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Source Information

Caulerpa racemosa (NA)

Kingdom Viridiplantae Phylum Chlorophyta Class Ulvophyceae Order Bryopsidales Family Caulerpaceae Genus Caulerpa Species Caulerpa racemosa

Zhanjiang

DOI: 10.1016/j.bmc.2014.11.031 · Bioorganic & Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

308.5 Da

Threshold ≤ 500

ALogP

5.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H36O2

Molecular Weight:

308.5100 Da

SMILES:

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

InChIKey:

                        JSFGMLXYFVQJCV-ZHALLVOQSA-N
                        
                    

InChI:

InChI=1S/C20H36O2/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(21)22-19/h14-17,19H,6-13H2,1-5H3/t16-,17-,19-/m1/s1

Calculated Properties

ALogP:

5.907 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.8500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005372

NPClassifier Pathway:

Terpenoids

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: CMNPD26444

Biological Activity Data

No bioactivity data available for this compound.

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