SCS-C001840

Verrupyrroloindoline

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Corynanthe type

Chemical Structure

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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

Sinularia verruca (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia verruca

Ximao Island · -8 m

DOI: 10.1021/acs.jnatprod.6b00031 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

300.4 Da

Threshold ≤ 500

ALogP

1.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H20N2O3

Molecular Weight:

300.3500 Da

SMILES:

CCOC(=O)C1=CN2CC[C@]3(O)c4ccccc4N([C@H]1C)[C@H]23

InChIKey:

                        VAAAQKDVVWRLEJ-GOPGUHFVSA-N
                        
                    

InChI:

InChI=1S/C17H20N2O3/c1-3-22-15(20)12-10-18-9-8-17(21)13-6-4-5-7-14(13)19(11(12)2)16(17)18/h4-7,10-11,16,21H,3,8-9H2,1-2H3/t11-,16-,17-/m0/s1

Calculated Properties

ALogP:

1.575 lipophilicity

TPSA:

53.01 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.4706 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001840

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Corynanthe type

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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