SCS-C003098

hainangranatumin D

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

Hainan Island

DOI: 10.1021/np100395w · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

544.6 Da

Threshold ≤ 500

ALogP

3.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H36O10

Molecular Weight:

544.5970 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)[C@H]2CC(=O)O[C@H]3c2ccoc2)=CC1(C)C

InChIKey:

                        DWHSAQOWBFYRLW-YHYKBWRBSA-N
                        
                    

InChI:

InChI=1S/C29H36O10/c1-15-19(11-22(32)36-6)27(3,4)13-18(24(15)34)26(38-16(2)30)29(35)20-12-23(33)39-25(17-8-10-37-14-17)28(20,5)9-7-21(29)31/h8,10,13-15,19-20,25-26,35H,7,9,11-12H2,1-6H3/t15-,19-,20-,25+,26-,28-,29+/m1/s1

Calculated Properties

ALogP:

3.267 lipophilicity

TPSA:

146.41 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.6207 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003098

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: CMNPD20642

Biological Activity Data

No bioactivity data available for this compound.

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