SCS-C007054

hainanxylogranin O

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids Glycoside

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

602.7 Da

Threshold ≤ 500

ALogP

2.56

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:

C32H42O11

Molecular Weight:

602.6770 Da

SMILES:

CCC(C)C(=O)O[C@@H]1C2C[C@]3(O)C4=CC(=O)O[C@H](C5=CC(O)OC5=O)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C

InChIKey:

                        NACZTXMIMHMBIZ-MYSUUICRSA-N
                        
                    

InChI:

InChI=1S/C32H42O11/c1-8-15(2)27(37)43-25-17-14-32(39)18(31(6,24(17)36)19(29(25,3)4)12-21(33)40-7)9-10-30(5)20(32)13-23(35)41-26(30)16-11-22(34)42-28(16)38/h11,13,15,17-19,22,25-26,34,39H,8-10,12,14H2,1-7H3/t15?,17?,18-,19+,22?,25-,26-,30-,31-,32-/m1/s1

Calculated Properties

ALogP:

2.559 lipophilicity

TPSA:

162.73 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7188 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007054

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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