SCS-C002975

hainangranatumin I

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids

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

556.6 Da

Threshold ≤ 500

ALogP

3.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H36O10

Molecular Weight:

556.6080 Da

SMILES:

CCC(=O)O[C@H](C1=CC(C)(C)[C@H](CC(=O)OC)[C@@H](C)C1=O)[C@@]1(O)CC[C@]2(C)C(=CC(=O)O[C@H]2c2ccoc2)C1=O

InChIKey:

                        NIOKVQMQOWKZTF-INWIOGQSSA-N
                        
                    

InChI:

InChI=1S/C30H36O10/c1-7-21(31)39-27(18-14-28(3,4)19(12-22(32)37-6)16(2)24(18)34)30(36)10-9-29(5)20(25(30)35)13-23(33)40-26(29)17-8-11-38-15-17/h8,11,13-16,19,26-27,36H,7,9-10,12H2,1-6H3/t16-,19-,26+,27-,29-,30-/m1/s1

Calculated Properties

ALogP:

3.577 lipophilicity

TPSA:

146.41 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.5667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002975

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: CMNPD20647

Biological Activity Data

No bioactivity data available for this compound.

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