SCS-C007045

hainanxylogranin D

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

534.6 Da

Threshold ≤ 500

ALogP

0.17

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:

C27H34O11

Molecular Weight:

534.5580 Da

SMILES:

COC(=O)C[C@H]1C(C)(C)[C@@H]2O[C@@]34[C@H](O)C2C(=O)[C@]1(C)[C@H]3CC[C@@]1(C)[C@H](C2=CC(=O)O[C@@H]2O)OC(=O)C[C@@]41O

InChIKey:

                        NBSORFAMNUPAFI-MSKHDHSOSA-N
                        
                    

InChI:

InChI=1S/C27H34O11/c1-23(2)13(9-14(28)35-5)25(4)12-6-7-24(3)20(11-8-15(29)37-22(11)33)36-16(30)10-26(24,34)27(12)19(32)17(18(25)31)21(23)38-27/h8,12-13,17,19-22,32-34H,6-7,9-10H2,1-5H3/t12-,13+,17?,19-,20+,21-,22+,24+,25-,26+,27-/m1/s1

Calculated Properties

ALogP:

0.174 lipophilicity

TPSA:

165.89 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.7778 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007045

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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