SCS-C006404

lobophysterol G

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids | Ergostane steroids

Chemical Structure

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Source Information

Lobophytum pauciflorum (soft coral)

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

South China Sea

DOI: 10.3762/bjoc.18.42 · Beilstein Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

448.7 Da

Threshold ≤ 500

ALogP

5.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H48O4

Molecular Weight:

448.6880 Da

SMILES:

CC(CC[C@H](C)C(C)(C)O)C1CC[C@H]2[C@@H]3CC(=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        IXFQYNIGWDSRIZ-DPSDGUIGSA-N
                        
                    

InChI:

InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-23,29,31-32H,7-16H2,1-6H3/t17?,18-,19-,20-,21?,22-,23-,26+,27+,28+/m0/s1

Calculated Properties

ALogP:

5.123 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9643 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006404

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids Ergostane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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