SCS-C005779

klyxumollin C

Pathway: Terpenoids Superclass: Diterpenoids

Chemical Structure

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Source Information

Klyxum molle (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Cladiellidae Genus Klyxum Species Klyxum molle

Penghu Islands

DOI: 10.1016/j.tet.2015.11.025 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

380.5 Da

Threshold ≤ 500

ALogP

3.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H36O5

Molecular Weight:

380.5250 Da

SMILES:

C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H](CC(C)=O)O[C@H]2[C@](C)(O)CCCOC(C)=O

InChIKey:

                        IUESOCOVPDDQMS-CGXUPHRESA-N
                        
                    

InChI:

InChI=1S/C22H36O5/c1-13(2)17-9-8-14(3)19-18(12-15(4)23)27-21(20(17)19)22(6,25)10-7-11-26-16(5)24/h13,17-21,25H,3,7-12H2,1-2,4-6H3/t17-,18-,19-,20-,21-,22-/m1/s1

Calculated Properties

ALogP:

3.682 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8182 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005779

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28224

Biological Activity Data

No bioactivity data available for this compound.

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