SCS-C003799

sinulariol O

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sinularia rigida (NA)

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

Sanya Bay

DOI: 10.1016/j.tet.2011.06.029 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.5 Da

Threshold ≤ 500

ALogP

3.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O3

Molecular Weight:

320.4730 Da

SMILES:

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

InChIKey:

                        NHMNKDPDCJYGIO-JESKAKGHSA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-14(2)17-10-11-20(4)19(23-20)9-8-16(13-21)7-5-6-15(3)18(22)12-17/h7,12,14,18-19,21-22H,3,5-6,8-11,13H2,1-2,4H3/b16-7-,17-12+/t18-,19-,20-/m0/s1

Calculated Properties

ALogP:

3.916 lipophilicity

TPSA:

52.99 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-C003799

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: CMNPD21529

Biological Activity Data

No bioactivity data available for this compound.

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