SCS-C001623

lobophytolin B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

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

Xisha Islands · -20m

DOI: 10.1016/j.bioorg.2020.104223 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

322.5 Da

Threshold ≤ 500

ALogP

4.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O3

Molecular Weight:

322.4890 Da

SMILES:

C=C1CC/C=C(\C)CC[C@@H]2C[C@H](O)[C@@](C)(CC[C@@H]1O)OC2(C)C

InChIKey:

                        WDMCIXSCWDTWHO-XTBNDYMZSA-N
                        
                    

InChI:

InChI=1S/C20H34O3/c1-14-7-6-8-15(2)17(21)11-12-20(5)18(22)13-16(10-9-14)19(3,4)23-20/h7,16-18,21-22H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17+,18+,20-/m1/s1

Calculated Properties

ALogP:

4.139 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001623

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

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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