SCS-C007987

ancistrotectoriline A

Pathway: Alkaloids Superclass: Tyrosine alkaloids Class: Isoquinoline alkaloids

Chemical Structure

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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

421.5 Da

Threshold ≤ 500

ALogP

5.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H31NO4

Molecular Weight:

421.5370 Da

SMILES:

COc1cc(OC)c2c(c1-c1ccc(OC)c3c(OC)cc(C)cc13)C[C@H](C)N[C@H]2C

InChIKey:

                        DVVAMMKTYAWPGW-HOTGVXAUSA-N
                        
                    

InChI:

InChI=1S/C26H31NO4/c1-14-10-18-17(8-9-20(28-4)26(18)21(11-14)29-5)25-19-12-15(2)27-16(3)24(19)22(30-6)13-23(25)31-7/h8-11,13,15-16,27H,12H2,1-7H3/t15-,16-/m0/s1

Calculated Properties

ALogP:

5.445 lipophilicity

TPSA:

48.95 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007987

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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