SCS-C003261

globostelletin H

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

424.6 Da

Threshold ≤ 500

ALogP

5.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H36O4

Molecular Weight:

424.5810 Da

SMILES:

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

InChIKey:

                        UYRFYSXXHBUZRL-SKIMVBBQSA-N
                        
                    

InChI:

InChI=1S/C27H36O4/c1-17(10-11-23(30)31)8-7-9-18(2)24-19(28)16-21-26(5)15-13-22(29)25(3,4)20(26)12-14-27(21,24)6/h7-11,20-21H,12-16H2,1-6H3,(H,30,31)/b9-7+,11-10+,17-8+,24-18-/t20-,21-,26-,27-/m0/s1

Calculated Properties

ALogP:

5.847 lipophilicity

TPSA:

71.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.5926 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003261

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: CMNPD20268

Biological Activity Data

No bioactivity data available for this compound.

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