SCS-C005087

simplexin B

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: 10.1021/np900064a · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

468.6 Da

Threshold ≤ 500

ALogP

3.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H44O7

Molecular Weight:

468.6310 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]2[C@](C)(OC(C)=O)CC[C@@H]1C(C)C

InChIKey:

                        NZZIMSYNSHSKMZ-LAHAHQCCSA-N
                        
                    

InChI:

InChI=1S/C26H44O7/c1-8-9-20(29)33-26(7)13-11-19(28)24(5,30)14-18-22-21(23(26)31-18)17(15(2)3)10-12-25(22,6)32-16(4)27/h15,17-19,21-23,28,30H,8-14H2,1-7H3/t17-,18-,19+,21-,22-,23-,24+,25-,26-/m1/s1

Calculated Properties

ALogP:

3.772 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.9231 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005087

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: CMNPD19346

Biological Activity Data

No bioactivity data available for this compound.

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