SCS-C001630

lobophytolin I

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

380.5 Da

Threshold ≤ 500

ALogP

3.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H36O5

Molecular Weight:

380.5250 Da

SMILES:

CC(=O)OC[C@]12CC[C@@H](O1)[C@@](C)(O)CCC(C(C)C)=CC=C(C)CC[C@@H]2O

InChIKey:

                        HVLDGLRVDFUCEX-LRSLUSHPSA-N
                        
                    

InChI:

InChI=1S/C22H36O5/c1-15(2)18-8-6-16(3)7-9-19(24)22(14-26-17(4)23)13-11-20(27-22)21(5,25)12-10-18/h6,8,15,19-20,24-25H,7,9-14H2,1-5H3/t19-,20+,21-,22-/m0/s1

Calculated Properties

ALogP:

3.682 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001630

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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