SCS-C003435

dichotellide C

Pathway: Terpenoids Superclass: Diterpenoids Class: Briarane 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

Dichotella gemmacea (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Ellisellidae Genus Dichotella Species Dichotella gemmacea

Sanya Meishan

DOI: 10.1016/j.tet.2010.11.087 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

666.9 Da

Threshold ≤ 500

ALogP

2.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H32ClIO10

Molecular Weight:

666.8890 Da

SMILES:

C=C1[C@H]2O[C@]3([C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@H](OC(C)=O)[C@H]1[C@]3(CC[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C2I)CO3

InChIKey:

                        PYAMRIBFBUHYBG-LJOMSSIISA-N
                        
                    

InChI:

InChI=1S/C26H32ClIO10/c1-10-16(27)20-26(11(2)23(32)37-20)22(36-14(5)31)19-24(6,21(35-13(4)30)17(28)18(10)38-26)15(34-12(3)29)7-8-25(19)9-33-25/h11,15-22H,1,7-9H2,2-6H3/t11-,15-,16-,17?,18+,19+,20-,21-,22-,24-,25-,26-/m0/s1

Calculated Properties

ALogP:

2.647 lipophilicity

TPSA:

126.96 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003435

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Briarane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21659

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds