SCS-C007989

6-O-methyl-4'-O-demethylhamatine

Pathway: Alkaloids Superclass: Tyrosine alkaloids Class: Isoquinoline alkaloids

Chemical Structure

Structure of 6-O-methyl-4'-O-demethylhamatine

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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

Ancistrocladus tectorius (NA)

Original source name: Ancistrocladus tectorius (Lour.) Merr.

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Caryophyllales Family Ancistrocladaceae Genus Ancistrocladus Species Ancistrocladus tectorius

South China Sea

DOI: 10.1021/np000091d · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

407.5 Da

Threshold ≤ 500

ALogP

5.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H29NO4

Molecular Weight:

407.5100 Da

SMILES:

COc1cc(OC)c2c(c1-c1c(C)cc(O)c3c(OC)cccc13)C[C@H](C)N[C@H]2C

InChIKey:

                        WPLXJOWQGIILET-GJZGRUSLSA-N
                        
                    

InChI:

InChI=1S/C25H29NO4/c1-13-10-18(27)24-16(8-7-9-19(24)28-4)22(13)25-17-11-14(2)26-15(3)23(17)20(29-5)12-21(25)30-6/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15-/m0/s1

Calculated Properties

ALogP:

5.142 lipophilicity

TPSA:

59.95 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.3600 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007989

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tyrosine alkaloids

NPClassifier Class:

Isoquinoline alkaloids

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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