SCS-C002662

30-O-acetylhainangranatumin E

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids Glycoside

Chemical Structure

Structure of 30-O-acetylhainangranatumin E

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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

Dongzhaigang

DOI: 10.1038/srep33908 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

574.6 Da

Threshold ≤ 500

ALogP

1.02

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:

C29H34O12

Molecular Weight:

574.5790 Da

SMILES:

COC(=O)C[C@@H]1[C@@H](C)C(=O)C([C@@H](OC(C)=O)[C@@]2(O)C(=O)CC[C@]3(C)C2=CC(=O)O[C@H]3C2=CC(O)OC2=O)=CC1(C)C

InChIKey:

                        PRPZQEPQHXFXQN-QGWNYUMWSA-N
                        
                    

InChI:

InChI=1S/C29H34O12/c1-13-17(10-20(32)38-6)27(3,4)12-16(23(13)35)25(39-14(2)30)29(37)18-11-22(34)40-24(15-9-21(33)41-26(15)36)28(18,5)8-7-19(29)31/h9,11-13,17,21,24-25,33,37H,7-8,10H2,1-6H3/t13-,17-,21?,24+,25-,28-,29+/m1/s1

Calculated Properties

ALogP:

1.022 lipophilicity

TPSA:

179.80 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.5862 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002662

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: CMNPD28393

Biological Activity Data

No bioactivity data available for this compound.

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