SCS-C003037

xylogranatin N

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids

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

Hainan Island

DOI: 10.1002/chem.200700663 · Chemistry – A European Journal

Drug-likeness (Lipinski Ro5)

Molecular Weight

584.7 Da

Threshold ≤ 500

ALogP

6.38

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:

C32H40O10

Molecular Weight:

584.6620 Da

SMILES:

CC[C@H](C)C(=O)O[C@H]1c2cc(C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CCC(=O)O)oc2[C@H](C)[C@@H](CC(=O)OC)C1(C)C

InChIKey:

                        SUDQSSBJBLXQMO-SNDZQYCVSA-N
                        
                    

InChI:

InChI=1S/C32H40O10/c1-8-17(2)30(37)42-29-20-13-23(40-27(20)18(3)21(31(29,4)5)14-25(35)38-7)22-15-26(36)41-28(19-10-12-39-16-19)32(22,6)11-9-24(33)34/h10,12-13,15-18,21,28-29H,8-9,11,14H2,1-7H3,(H,33,34)/t17-,18+,21+,28-,29-,32+/m0/s1

Calculated Properties

ALogP:

6.378 lipophilicity

TPSA:

142.48 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.5625 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003037

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 CMNPD: CMNPD18541

Biological Activity Data

No bioactivity data available for this compound.

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