SCS-C002985

hainangranatumin G

Pathway: Alkaloids Superclass: Nicotinic acid alkaloids Class: Pyridine alkaloids

Chemical Structure

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Source Information

Xylocarpus granatum (Mangrove)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Sapindales Family Meliaceae Genus Xylocarpus Species Xylocarpus granatum

Hainan Island

DOI: 10.1021/np100395w · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

477.6 Da

Threshold ≤ 500

ALogP

5.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H31NO6

Molecular Weight:

477.5570 Da

SMILES:

CCO[C@H]1c2cc3c(nc2[C@@]2(C)OC(=O)C[C@H]2C1(C)C)CC[C@]1(C)C3=CC(=O)O[C@H]1c1ccoc1

InChIKey:

                        NKRHJGPXAJBTJS-DVORCMKRSA-N
                        
                    

InChI:

InChI=1S/C28H31NO6/c1-6-33-25-17-11-16-18-12-21(30)34-24(15-8-10-32-14-15)27(18,4)9-7-19(16)29-23(17)28(5)20(26(25,2)3)13-22(31)35-28/h8,10-12,14,20,24-25H,6-7,9,13H2,1-5H3/t20-,24-,25-,27+,28-/m0/s1

Calculated Properties

ALogP:

5.204 lipophilicity

TPSA:

87.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (2 aromatic)

Chiral Centers:

Fsp³:

0.5357 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002985

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Nicotinic acid alkaloids

NPClassifier Class:

Pyridine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20645

Biological Activity Data

No bioactivity data available for this compound.

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