SCS-C002902

globostelletin J

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.tet.2011.11.001 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

498.7 Da

Threshold ≤ 500

ALogP

4.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C30H42O6

Molecular Weight:

498.6600 Da

SMILES:

CC(=O)[C@@H]1[C@@H](/C=C(\C)C(=O)O)[C@H](/C(C)=C2\C(=O)C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)C[C@@H]1O

InChIKey:

                        OMSBUBXWNXSBCU-DBBYOAASSA-N
                        
                    

InChI:

InChI=1S/C30H42O6/c1-15(27(35)36)12-19-18(13-20(32)25(19)17(3)31)16(2)26-21(33)14-23-29(6)11-9-24(34)28(4,5)22(29)8-10-30(23,26)7/h12,18-20,22-23,25,32H,8-11,13-14H2,1-7H3,(H,35,36)/b15-12+,26-16+/t18-,19-,20-,22-,23-,25+,29-,30-/m0/s1

Calculated Properties

ALogP:

4.937 lipophilicity

TPSA:

108.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002902

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: CMNPD22762

Biological Activity Data

No bioactivity data available for this compound.

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