SCS-C000123

Lobophysterol C

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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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

478.7 Da

Threshold ≤ 500

ALogP

4.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C29H50O5

Molecular Weight:

478.7000 Da

SMILES:

C/C(C[C@@H](C)[C@H](C)C(C)C)=C1/[C@@H](O)C[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        JTYTUJCFPOMDGR-VTJAFITISA-N
                        
                    

InChI:

InChI=1S/C29H50O5/c1-15(2)18(5)16(3)10-17(4)26-23(31)13-22-20-12-25(33)29(34)14-19(30)11-24(32)28(29,7)21(20)8-9-27(22,26)6/h15-16,18-25,30-34H,8-14H2,1-7H3/b26-17+/t16-,18-,19+,20-,21+,22+,23+,24-,25-,27+,28+,29+/m1/s1

Calculated Properties

ALogP:

4.052 lipophilicity

TPSA:

101.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9310 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000123

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

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