SCS-C005765

cladieunicellin R

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids Glycoside

Chemical Structure

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Source Information

Cladiella tuberculosa (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Cladiellidae Genus Cladiella Species Cladiella tuberculosa

Penghu Islands

DOI: 10.1016/j.tetlet.2016.08.028 · Tetrahedron Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

464.6 Da

Threshold ≤ 500

ALogP

3.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H40O7

Molecular Weight:

464.5990 Da

SMILES:

C=C1[C@H]2[C@@H]([C@@H](C(C)C)C[C@@H]1OC(C)=O)[C@H]1O[C@](O)(CC[C@@]1(C)OC(=O)CCC)/C(C)=C\[C@@H]2O

InChIKey:

                        LCBNLYUQHVZYMU-XIWLSVRMSA-N
                        
                    

InChI:

InChI=1S/C26H40O7/c1-8-9-21(29)32-25(7)10-11-26(30)15(4)12-19(28)22-16(5)20(31-17(6)27)13-18(14(2)3)23(22)24(25)33-26/h12,14,18-20,22-24,28,30H,5,8-11,13H2,1-4,6-7H3/b15-12-/t18-,19+,20+,22-,23-,24-,25-,26-/m1/s1

Calculated Properties

ALogP:

3.673 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005765

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Eunicellane diterpenoids

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28226

Biological Activity Data

No bioactivity data available for this compound.

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