SCS-C005090

klysimplexin G

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

Chemical Structure

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Source Information

Klyxum simplex (NA)

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

Dongsha Atoll

DOI: 10.1016/j.tet.2009.06.047 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

440.6 Da

Threshold ≤ 500

ALogP

2.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H40O7

Molecular Weight:

440.5770 Da

SMILES:

CC(=O)O[C@]1(C)CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@@H]2O1

InChIKey:

                        KHUQOYYLDDDPIZ-WBTRQGOWSA-N
                        
                    

InChI:

InChI=1S/C24H40O7/c1-13(2)16-8-10-23(6,30-14(3)25)20-17-12-22(5,28)18(27)9-11-24(7,31-15(4)26)21(29-17)19(16)20/h13,16-21,27-28H,8-12H2,1-7H3/t16-,17-,18+,19-,20-,21-,22+,23-,24-/m1/s1

Calculated Properties

ALogP:

2.992 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.9167 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005090

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Eunicellane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19360

Biological Activity Data

No bioactivity data available for this compound.

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