SCS-C003027

globostelletin D

Pathway: Terpenoids Superclass: Triterpenoids Class: Malabaricane triterpenoids

Chemical Structure

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Source Information

Rhabdastrella globostellata (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Tetractinellida Family Ancorinidae Genus Rhabdastrella Species Rhabdastrella globostellata

Hainan Island

DOI: 10.1016/j.bmc.2010.05.029 · Bioorganic & Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

342.5 Da

Threshold ≤ 500

ALogP

4.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H30O3

Molecular Weight:

342.4790 Da

SMILES:

CC(/C=C/C=O)=C1/C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C

InChIKey:

                        SMOCCDQLCDXRAO-YSJFZOIMSA-N
                        
                    

InChI:

InChI=1S/C22H30O3/c1-14(7-6-12-23)19-15(24)13-17-21(4)11-9-18(25)20(2,3)16(21)8-10-22(17,19)5/h6-7,12,16-17H,8-11,13H2,1-5H3/b7-6+,19-14+/t16-,17-,21-,22-/m0/s1

Calculated Properties

ALogP:

4.459 lipophilicity

TPSA:

51.21 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003027

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Malabaricane triterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20264

Biological Activity Data

No bioactivity data available for this compound.

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