SCS-C001261

plaksterol B

Pathway: Terpenoids Superclass: Steroids Class: Stigmastane steroids

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

Plakortis sp. (sponge)

Kingdom Metazoa Phylum Porifera Class Homoscleromorpha Order Homosclerophorida Family Plakinidae Genus Plakortis Species NA

Yongxing Island · -10m · 16°50' N, 112°20' E

DOI: 10.1016/s1875-5364(20)60026-7 · Chinese Journal of Natural Medicines

Drug-likeness (Lipinski Ro5)

Molecular Weight

442.7 Da

Threshold ≤ 500

ALogP

5.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H46O3

Molecular Weight:

442.7000 Da

SMILES:

CC[C@H](/C=C/[C@@H](C)C1CC[C@H]2C3=C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C

InChIKey:

                        ODHDXKUHDNGMTK-WOHXZDJOSA-N
                        
                    

InChI:

InChI=1S/C29H46O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,13,16,18-21,23-24,26,30-32H,7,10-12,14-15,17H2,1-6H3/b9-8+/t19-,20-,21+,23?,24+,26+,27-,28-,29+/m1/s1

Calculated Properties

ALogP:

5.807 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7931 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001261

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Stigmastane steroids

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	—	—	no obvious cytotoxicity	10.1016/s1875-5364(20)60026-7 Chinese Journal of Natural Medicines

Back to Compounds