SCS-C002952

globostelletin B

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

332.4 Da

Threshold ≤ 500

ALogP

3.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O4

Molecular Weight:

332.4400 Da

SMILES:

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

InChIKey:

                        XGGSQRQFHZEBIY-ZRBMVCIFSA-N
                        
                    

InChI:

InChI=1S/C20H28O4/c1-11(17(23)24)16-12(21)10-14-19(4)9-7-15(22)18(2,3)13(19)6-8-20(14,16)5/h13-14H,6-10H2,1-5H3,(H,23,24)/b16-11+/t13-,14-,19-,20-/m0/s1

Calculated Properties

ALogP:

3.788 lipophilicity

TPSA:

71.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002952

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: CMNPD20262

Biological Activity Data

No bioactivity data available for this compound.

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