SCS-C007062

hainanxylogranin P

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

South China Sea

DOI: 10.1016/j.bioorg.2020.103903 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

568.7 Da

Threshold ≤ 500

ALogP

4.74

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:

CC[C@H](C)C(=O)O[C@@H]1[C@H]2C(=O)[C@](C)([C@H]3CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]34O[C@H]24)[C@@H](CC(=O)OC)C1(C)C

InChIKey:

                        LMCOZBHYXBPXJZ-PYBZGNHBSA-N
                        
                    

InChI:

InChI=1S/C32H40O9/c1-8-16(2)28(36)40-26-23-24(35)31(6,19(29(26,3)4)13-21(33)37-7)18-9-11-30(5)20(32(18)27(23)41-32)14-22(34)39-25(30)17-10-12-38-15-17/h10,12,14-16,18-19,23,25-27H,8-9,11,13H2,1-7H3/t16-,18+,19-,23+,25-,26+,27+,30+,31+,32+/m0/s1

Calculated Properties

ALogP:

4.740 lipophilicity

TPSA:

121.64 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (1 aromatic)

Chiral Centers:

Fsp³:

0.6875 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007062

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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