SCS-C001680

sinulariol Z

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sinularia scabra (soft coral)

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

Xigu Island

DOI: 10.1016/j.bmc.2019.06.030 · Bioorganic & Medicinal 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/C1=C\CC[C@](C)(O)/C=C/[C@@]2(C(C)C)CC[C@@](C)(O)[C@H](CC1)O2

InChIKey:

                        FREKLLVVPOOTDL-COJOSUACSA-N
                        
                    

InChI:

InChI=1S/C20H34O3/c1-15(2)20-13-11-18(4,21)10-6-7-16(3)8-9-17(23-20)19(5,22)12-14-20/h7,11,13,15,17,21-22H,6,8-10,12,14H2,1-5H3/b13-11+,16-7+/t17-,18-,19+,20-/m0/s1

Calculated Properties

ALogP:

4.139 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001680

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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