SCS-C001948

Topsensterol B

Pathway: Terpenoids Superclass: Triterpenoids

Chemical Structure

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Source Information

Topsentia sp. (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Suberitida Family Halichondriidae Genus Topsentia Species NA

Xuwen

DOI: 10.3390/md14080146 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

502.7 Da

Threshold ≤ 500

ALogP

3.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H46O6

Molecular Weight:

502.7000 Da

SMILES:

CC(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@H](O)[C@@H](O)C[C@]4(C)C3=CC[C@]12C)C1=CCOC1=O

InChIKey:

                        IIJIFMVBBMJUKN-CIKOJUGQSA-N
                        
                    

InChI:

InChI=1S/C30H46O6/c1-16(18-10-13-36-27(18)35)6-7-17(2)19-8-11-30(5)21-14-22(31)24-26(34)25(33)23(32)15-28(24,3)20(21)9-12-29(19,30)4/h9-10,16-17,19,21-26,31-34H,6-8,11-15H2,1-5H3/t16?,17-,19-,21-,22+,23+,24+,25-,26-,28-,29-,30+/m1/s1

Calculated Properties

ALogP:

3.764 lipophilicity

TPSA:

107.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001948

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

N/A

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	IC50	SGC-7901, K562	8.0 μM	10.3390/md14080146 Marine Drugs
Antitumor	IC50	SGC-7901, K562	20.0 μM	10.3390/md14080146 Marine Drugs

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