SCS-C005115

simplexin A

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Klyxum simplex (NA)

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

Dongsha Atoll

DOI: 10.1021/np900064a · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

450.6 Da

Threshold ≤ 500

ALogP

4.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H42O6

Molecular Weight:

450.6160 Da

SMILES:

C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]3C(C)C)[C@](C)(OC(=O)CCC)CC[C@@H]1O

InChIKey:

                        UKQZTSVTMXZKLS-VLVNKJQTSA-N
                        
                    

InChI:

InChI=1S/C26H42O6/c1-8-9-21(29)32-26(7)13-11-19(28)16(4)14-20-23-22(24(26)30-20)18(15(2)3)10-12-25(23,6)31-17(5)27/h15,18-20,22-24,28H,4,8-14H2,1-3,5-7H3/t18-,19+,20-,22-,23-,24-,25-,26-/m1/s1

Calculated Properties

ALogP:

4.577 lipophilicity

TPSA:

82.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8462 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005115

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: CMNPD19345

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds