SCS-C002972

globostelletin K

Pathway: Terpenoids Superclass: Triterpenoids Class: Malabaricane triterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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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

480.6 Da

Threshold ≤ 500

ALogP

5.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H40O5

Molecular Weight:

480.6450 Da

SMILES:

CC(=O)C1=CC[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@@H]1/C=C(\C)C(=O)O

InChIKey:

                        DRCDDMRLDIVBDU-KYDWWAPFSA-N
                        
                    

InChI:

InChI=1S/C30H40O5/c1-16(27(34)35)14-21-19(8-9-20(21)18(3)31)17(2)26-22(32)15-24-29(6)13-11-25(33)28(4,5)23(29)10-12-30(24,26)7/h9,14,19,21,23-24H,8,10-13,15H2,1-7H3,(H,34,35)/b16-14+,26-17+/t19-,21-,23-,24-,29-,30-/m0/s1

Calculated Properties

ALogP:

5.886 lipophilicity

TPSA:

88.51 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002972

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: CMNPD22763

Biological Activity Data

No bioactivity data available for this compound.

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