SCS-C001263

plaksterol D

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids | 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

458.7 Da

Threshold ≤ 500

ALogP

6.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H50O3

Molecular Weight:

458.7000 Da

SMILES:

CC[C@H](/C=C/[C@@H](C)C1CC[C@H]2C3=C[C@@H](OC)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C

InChIKey:

                        VUFOXMDIRWBIJD-DGXPOHESSA-N
                        
                    

InChI:

InChI=1S/C30H50O3/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-23-17-27(33-7)30(32)18-22(31)13-16-29(30,6)26(23)14-15-28(24,25)5/h9-10,17,19-22,24-27,31-32H,8,11-16,18H2,1-7H3/b10-9+/t20-,21-,22+,24?,25+,26?,27-,28-,29-,30+/m1/s1

Calculated Properties

ALogP:

6.541 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001263

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids 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