SCS-C007044

hainanxylogranin B

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids Glycoside

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

Xylocarpus granatum (Mangrove)

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

South China Sea

DOI: 10.1016/j.bioorg.2020.103903 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

576.6 Da

Threshold ≤ 500

ALogP

0.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C29H36O12

Molecular Weight:

576.5950 Da

SMILES:

COC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)[C@@H]2O[C@@]34CC2C(=O)[C@]1(C)[C@H]3CC[C@@]1(C)[C@H](C2=CC(=O)O[C@@H]2O)OC(=O)C[C@]14O

InChIKey:

                        BAZJTBTZOIURJQ-LTRBYUOGSA-N
                        
                    

InChI:

InChI=1S/C29H36O12/c1-12(30)38-18(24(35)37-6)19-25(2,3)21-14-10-28(41-21)15(27(19,5)20(14)33)7-8-26(4)22(13-9-16(31)40-23(13)34)39-17(32)11-29(26,28)36/h9,14-15,18-19,21-23,34,36H,7-8,10-11H2,1-6H3/t14?,15-,18-,19+,21-,22+,23+,26+,27-,28+,29+/m1/s1

Calculated Properties

ALogP:

0.745 lipophilicity

TPSA:

171.96 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.7586 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007044

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Limonoids

Glycoside:

Yes

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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