SCS-C002022

Ximaosteroid E

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

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.

Download: SDF SMILES

Source Information

Sinularia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species NA

Xima Island

/, 2018.

Drug-likeness (Lipinski Ro5)

Molecular Weight

396.6 Da

Threshold ≤ 500

ALogP

6.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H40O2

Molecular Weight:

396.6150 Da

SMILES:

CC1=C(CCC(C)C)O[C@H]2C[C@H]3[C@@H]4CCC5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12

InChIKey:

                        OTXVCICHLJESRP-NAIRKUAYSA-N
                        
                    

InChI:

InChI=1S/C27H40O2/c1-16(2)6-9-23-17(3)25-24(29-23)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h10,12,16,18,20-22,24-25H,6-9,11,13-15H2,1-5H3/t18?,20-,21+,22+,24+,25+,26+,27+/m1/s1

Calculated Properties

ALogP:

6.709 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8148 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002022

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane 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	IC50	HL-60	1.79 μM	—

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