SCS-C005875

carapanolide E

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

556.7 Da

Threshold ≤ 500

ALogP

4.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C31H40O9

Molecular Weight:

556.6520 Da

SMILES:

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

InChIKey:

                        NDCBBFSJMKIDMD-JXGCUWNGSA-N
                        
                    

InChI:

InChI=1S/C31H40O9/c1-16(2)27(35)40-26-18-14-31(36)19(30(6,24(18)34)20(28(26,3)4)12-22(32)37-7)8-10-29(5)21(31)13-23(33)39-25(29)17-9-11-38-15-17/h9,11,13,15-16,18-20,25-26,36H,8,10,12,14H2,1-7H3/t18-,19-,20+,25+,26-,29-,30-,31-/m1/s1

Calculated Properties

ALogP:

4.333 lipophilicity

TPSA:

129.34 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6774 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005875

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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