SCS-C006405

lobophysterol H

Pathway: Terpenoids Superclass: Steroids Class: Cholestane 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

426.7 Da

Threshold ≤ 500

ALogP

6.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H46O2

Molecular Weight:

426.6850 Da

SMILES:

CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        BCRODVSROWIKNU-SRANDCKESA-N
                        
                    

InChI:

InChI=1S/C29H46O2/c1-16(2)17(3)21-15-22(21)18(4)23-7-8-24-27-25(10-12-29(23,24)6)28(5)11-9-20(30)13-19(28)14-26(27)31/h14,16-18,20-25,27,30H,7-13,15H2,1-6H3/t17-,18-,20+,21-,22-,23-,24+,25+,27+,28+,29-/m1/s1

Calculated Properties

ALogP:

6.670 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8966 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006405

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

No bioactivity data available for this compound.

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