SCS-C006731

stellettin B

Pathway: Terpenoids Superclass: Triterpenoids Class: Malabaricane triterpenoids

Chemical Structure

Loading 3D structure...

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

Download: SDF SMILES

Source Information

Rhabdastrella globostellata (NA)

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

South China Sea

DOI: 10.3390/md23120466 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

462.6 Da

Threshold ≤ 500

ALogP

6.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H38O4

Molecular Weight:

462.6300 Da

SMILES:

CC(/C=C/C=C(\C)c1ccc(C)c(=O)o1)=C1/C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C

InChIKey:

                        CXOJYPVZDPNKAI-PNAQCZNYSA-N
                        
                    

InChI:

InChI=1S/C30H38O4/c1-18(22-12-11-20(3)27(33)34-22)9-8-10-19(2)26-21(31)17-24-29(6)16-14-25(32)28(4,5)23(29)13-15-30(24,26)7/h8-12,23-24H,13-17H2,1-7H3/b10-8+,18-9+,26-19+/t23-,24-,29-,30-/m0/s1

Calculated Properties

ALogP:

6.625 lipophilicity

TPSA:

64.35 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.5667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006731

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

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	—	human glioblastoma SF295 cells	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md23120466 Marine Drugs
Antitumor	—	bladder cancer cells, 6-OHDA treated SH-SY5Y cells, zebrafish Parkinson's disease model	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md23120466 Marine Drugs

Back to Compounds