SCS-C005865

Hainanxylogranolide F

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

Sanya

DOI: 10.1016/j.fitote.2022.105407 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

626.7 Da

Threshold ≤ 500

ALogP

4.19

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:

C34H42O11

Molecular Weight:

626.6990 Da

SMILES:

C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C[C@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H](C(OC(C)=O)C(=O)OC)C1(C)C

InChIKey:

                        ZTJBKQVIOGFRGJ-CZBOZOPXSA-N
                        
                    

InChI:

InChI=1S/C34H42O11/c1-9-17(2)29(38)45-28-20-15-34(40)21(10-12-32(6)22(34)14-23(36)44-27(32)19-11-13-42-16-19)33(7,26(20)37)25(31(28,4)5)24(30(39)41-8)43-18(3)35/h9,11,13-14,16,20-21,24-25,27-28,40H,10,12,15H2,1-8H3/b17-9+/t20-,21-,24?,25+,27+,28-,32-,33-,34-/m1/s1

Calculated Properties

ALogP:

4.185 lipophilicity

TPSA:

155.64 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6176 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005865

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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