SCS-C008368

humilisin C

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sinularia humilis (NA)

Original source name: Sinularia humilis | S. humilis

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

South China Sea

DOI: 10.1021/acs.joc.0c02742 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

4.95

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/C1=C\CC[C@]2(C)O[C@H]2CC/C(C)=C/C=C(/[C@@H](C)CO)CC1

InChIKey:

                        OMSDGDYKXASDRZ-GHFQDNRJSA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-15-6-5-13-20(4)19(22-20)12-9-16(2)8-11-18(10-7-15)17(3)14-21/h6,8,11,17,19,21H,5,7,9-10,12-14H2,1-4H3/b15-6+,16-8+,18-11+/t17-,19-,20-/m0/s1

Calculated Properties

ALogP:

4.946 lipophilicity

TPSA:

32.76 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-C008368

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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