SCS-C005130

klysimplexin F

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

484.6 Da

Threshold ≤ 500

ALogP

2.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H44O8

Molecular Weight:

484.6300 Da

SMILES:

CCCC(=O)O[C@]1(C)CC[C@H](O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@@H]1[C@@H](C(C)C)[C@H](O)C[C@@](C)(OC(C)=O)[C@@H]12

InChIKey:

                        HYZSFQYDTXGBOB-ZXOVFTRWSA-N
                        
                    

InChI:

InChI=1S/C26H44O8/c1-8-9-19(30)34-25(6)11-10-18(29)24(5,31)13-17-22-21(23(25)32-17)20(14(2)3)16(28)12-26(22,7)33-15(4)27/h14,16-18,20-23,28-29,31H,8-13H2,1-7H3/t16-,17-,18+,20+,21-,22-,23-,24+,25-,26-/m1/s1

Calculated Properties

ALogP:

2.743 lipophilicity

TPSA:

122.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.9231 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005130

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: CMNPD19359

Biological Activity Data

No bioactivity data available for this compound.

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