SCS-C002819

xylocartin C

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids

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

Hainan Island

DOI: 10.1007/s10600-014-0940-x · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

568.7 Da

Threshold ≤ 500

ALogP

4.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C32H40O9

Molecular Weight:

568.6630 Da

SMILES:

C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)[C@@]1(C)CO

InChIKey:

                        GKQCIXBIQKQHOF-QZYUZKKVSA-N
                        
                    

InChI:

InChI=1S/C32H40O9/c1-7-17(2)29(37)41-28-20-12-19-21(32(5,26(20)36)23(14-24(34)38-6)31(28,4)16-33)8-10-30(3)22(19)13-25(35)40-27(30)18-9-11-39-15-18/h7,9,11-12,15,20-23,27-28,33H,8,10,13-14,16H2,1-6H3/b17-7+/t20-,21+,22+,23+,27+,28-,30-,31-,32-/m1/s1

Calculated Properties

ALogP:

4.501 lipophilicity

TPSA:

129.34 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002819

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: CMNPD25718

Biological Activity Data

No bioactivity data available for this compound.

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