SCS-C007051

hainanxylogranin L

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids

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

South China Sea

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

Drug-likeness (Lipinski Ro5)

Molecular Weight

574.7 Da

Threshold ≤ 500

ALogP

5.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C34H38O8

Molecular Weight:

574.6700 Da

SMILES:

COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O

InChIKey:

                        SMQDVQVGGPQBOB-JXOAVUCVSA-N
                        
                    

InChI:

InChI=1S/C34H38O8/c1-32(2)25(17-26(35)39-5)34(4)23-11-13-33(3)24(16-27(36)41-29(33)20-12-14-40-18-20)21(23)15-22(28(34)37)30(32)42-31(38)19-9-7-6-8-10-19/h6-10,12,14-15,18,22-25,29-30H,11,13,16-17H2,1-5H3/t22-,23+,24+,25+,29+,30-,33-,34-/m1/s1

Calculated Properties

ALogP:

5.876 lipophilicity

TPSA:

109.11 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (2 aromatic)

Chiral Centers:

Fsp³:

0.5294 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007051

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Limonoids

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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