SCS-C003263

hainangranatumin F

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids Glycoside

Chemical Structure

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Download: SDF SMILES

Source Information

Xylocarpus granatum (Mangrove)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Sapindales Family Meliaceae Genus Xylocarpus Species Xylocarpus granatum

Hainan Island

DOI: 10.1021/np100395w · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

558.6 Da

Threshold ≤ 500

ALogP

3.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H38O10

Molecular Weight:

558.6240 Da

SMILES:

CCC(=O)O[C@@H]1C2[C@H]3O[C@]34[C@@H]3CC(=O)O[C@@H](c5ccoc5)[C@]3(C)CC[C@@H]4[C@]3(C)[C@@H](CC(=O)OC)[C@]1(C)CO[C@]23O

InChIKey:

                        DUEBNPJVSMOKJB-UTTBOEGZSA-N
                        
                    

InChI:

InChI=1S/C30H38O10/c1-6-19(31)38-24-22-25-29(40-25)16(28(4)17(11-20(32)35-5)27(24,3)14-37-30(22,28)34)7-9-26(2)18(29)12-21(33)39-23(26)15-8-10-36-13-15/h8,10,13,16-18,22-25,34H,6-7,9,11-12,14H2,1-5H3/t16-,17+,18-,22?,23+,24-,25-,26-,27+,28-,29-,30-/m1/s1

Calculated Properties

ALogP:

3.314 lipophilicity

TPSA:

134.03 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

8 (1 aromatic)

Chiral Centers:

Fsp³:

0.7667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003263

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Limonoids

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20644

Biological Activity Data

No bioactivity data available for this compound.

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