SCS-C005126

lobophylin 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

Dongsha Atoll

DOI: 10.3390/md9071243 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

4.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.4740 Da

SMILES:

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

InChIKey:

                        CIDFXDBSTSSVAA-ARXITZDXSA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-14(2)17-13-19-20(5,21)11-7-10-15(3)8-6-9-16(4)12-18(17)22-19/h9-10,17-19,21H,1,6-8,11-13H2,2-5H3/b15-10+,16-9+/t17-,18+,19-,20+/m1/s1

Calculated Properties

ALogP:

4.944 lipophilicity

TPSA:

29.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005126

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 CMNPD: CMNPD21563

Biological Activity Data

No bioactivity data available for this compound.

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