SCS-C002670

xyloccensin Z2

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

Wenchang

DOI: 10.1021/np050545c · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

604.6 Da

Threshold ≤ 500

ALogP

1.84

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:

C31H40O12

Molecular Weight:

604.6490 Da

SMILES:

COC(=O)[C@@H](O)[C@H]1[C@@]2(C)C[C@]3(O)[C@@H]([C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]2[C@]13C

InChIKey:

                        CBZCSQUNKXXZJV-CHWCFGHKSA-N
                        
                    

InChI:

InChI=1S/C31H40O12/c1-14(32)41-24-20-25(42-15(2)33)31(38)17(29(5)22(21(35)26(36)39-6)28(24,4)13-30(20,29)37)7-9-27(3)18(31)11-19(34)43-23(27)16-8-10-40-12-16/h8,10,12,17-18,20-25,35,37-38H,7,9,11,13H2,1-6H3/t17-,18-,20+,21+,22+,23+,24-,25-,27-,28-,29-,30+,31-/m1/s1

Calculated Properties

ALogP:

1.835 lipophilicity

TPSA:

179.03 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (1 aromatic)

Chiral Centers:

Fsp³:

0.7419 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002670

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: CMNPD16522

Biological Activity Data

No bioactivity data available for this compound.

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