SCS-C005375

α-tocoxylenoxy

Pathway: Terpenoids Superclass: Meroterpenoids Class: Prenyl quinone meroterpenoids

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

550.9 Da

Threshold ≤ 500

ALogP

10.66

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:

C37H58O3

Molecular Weight:

550.8700 Da

SMILES:

Cc1cc(C)cc(Oc2c(C)c(C)c3c(c2C)CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O)O3)c1

InChIKey:

                        VSPWFGQPZBTVGL-ZLRYPTCLSA-N
                        
                    

InChI:

InChI=1S/C37H58O3/c1-25(16-12-19-36(8,9)38)14-11-15-26(2)17-13-20-37(10)21-18-33-31(7)34(29(5)30(6)35(33)40-37)39-32-23-27(3)22-28(4)24-32/h22-26,38H,11-21H2,1-10H3/t25-,26+,37?/m0/s1

Calculated Properties

ALogP:

10.659 lipophilicity

TPSA:

38.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.6757 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005375

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Prenyl quinone meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26446

Biological Activity Data

No bioactivity data available for this compound.

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