SCS-C000125

Sarcophytosterol

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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Download: SDF SMILES

Source Information

Lobophytum sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species NA

Weizhou Island · -15m · 21.0°N, 109.1°E

DOI: 10.1016/j.steroids.2018.11.015 · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight

428.7 Da

Threshold ≤ 500

ALogP

6.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H48O2

Molecular Weight:

428.7010 Da

SMILES:

CC(C)[C@@H](C)[C@H](C)C[C@@](C)(O)C1=CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

InChIKey:

                        IRLJYXHINXXWKC-ZYVGNLDFSA-N
                        
                    

InChI:

InChI=1S/C29H48O2/c1-18(2)20(4)19(3)17-29(7,31)26-11-10-24-23-9-8-21-16-22(30)12-14-27(21,5)25(23)13-15-28(24,26)6/h8,11,18-20,22-25,30-31H,9-10,12-17H2,1-7H3/t19-,20-,22+,23?,24?,25?,27+,28+,29-/m1/s1

Calculated Properties

ALogP:

6.916 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8621 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000125

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ergostane 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	A549, HT-29, SNU-398, Capan-1	> 50.0 μM	10.1016/j.steroids.2018.11.015 Steroids

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