SCS-C008367

humilisin B

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

306.5 Da

Threshold ≤ 500

ALogP

4.93

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O2

Molecular Weight:

306.4900 Da

SMILES:

C=C(C)[C@@H]1C/C=C(\C)CC[C@H](O)[C@](C)(O)CC/C=C(\C)CC1

InChIKey:

                        GSTAKSYSAODOBG-BKHBUJEGSA-N
                        
                    

InChI:

InChI=1S/C20H34O2/c1-15(2)18-11-8-16(3)7-6-14-20(5,22)19(21)13-10-17(4)9-12-18/h7,9,18-19,21-22H,1,6,8,10-14H2,2-5H3/b16-7+,17-9+/t18-,19-,20+/m0/s1

Calculated Properties

ALogP:

4.928 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008367

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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