SCS-C003744

sinulariaoid B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sinularia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species NA

Sanya Bay

DOI: 10.1016/j.tet.2014.07.042 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

386.5 Da

Threshold ≤ 500

ALogP

2.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H38O6

Molecular Weight:

386.5290 Da

SMILES:

COC(=O)[C@H](C)[C@H]1CC[C@](C)(O)[C@@H](O)CC/C(C)=C/CC[C@@](C)(O)[C@@H](O)C1

InChIKey:

                        MSLVWANTCSFXCQ-CTLUVVQQSA-N
                        
                    

InChI:

InChI=1S/C21H38O6/c1-14-7-6-11-20(3,25)18(23)13-16(15(2)19(24)27-5)10-12-21(4,26)17(22)9-8-14/h7,15-18,22-23,25-26H,6,8-13H2,1-5H3/b14-7+/t15-,16+,17+,18+,20-,21+/m1/s1

Calculated Properties

ALogP:

2.326 lipophilicity

TPSA:

107.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.8571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003744

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: CMNPD25446

Biological Activity Data

No bioactivity data available for this compound.

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