SCS-C007375

ancistrotectoquinone A

Pathway: Alkaloids

Chemical Structure

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Source Information

Ancistrocladus tectorius (NA)

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

South China Sea

DOI: 10.1177/1934578x1601100725 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

435.5 Da

Threshold ≤ 500

ALogP

4.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H29NO5

Molecular Weight:

435.5200 Da

SMILES:

COc1cccc2c1C(=O)C(c1c(OC)cc3c(c1OC)C(C)N(C)C(C)C3)=C(C)C2=O

InChIKey:

                        PDWFWGYHMYAQNZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C26H29NO5/c1-13-11-16-12-19(31-6)23(26(32-7)21(16)15(3)27(13)4)20-14(2)24(28)17-9-8-10-18(30-5)22(17)25(20)29/h8-10,12-13,15H,11H2,1-7H3

Calculated Properties

ALogP:

4.503 lipophilicity

TPSA:

65.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007375

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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