SCS-C003810

sinulariol E

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

356.9 Da

Threshold ≤ 500

ALogP

4.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H33ClO3

Molecular Weight:

356.9340 Da

SMILES:

CC(C)[C@]12/C=C/[C@](C)(O)CC/C=C(\CO)CC[C@H](Cl)[C@](C)(CC1)O2

InChIKey:

                        OPJKSHMXGJAOQC-UQQBDNORSA-N
                        
                    

InChI:

InChI=1S/C20H33ClO3/c1-15(2)20-12-10-18(3,23)9-5-6-16(14-22)7-8-17(21)19(4,24-20)11-13-20/h6,10,12,15,17,22-23H,5,7-9,11,13-14H2,1-4H3/b12-10+,16-6-/t17-,18+,19-,20-/m0/s1

Calculated Properties

ALogP:

4.358 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-C003810

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: CMNPD21519

Biological Activity Data

No bioactivity data available for this compound.

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