SCS-C003289

hainangranatumin E

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

616.7 Da

Threshold ≤ 500

ALogP

2.05

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:

C32H40O12

Molecular Weight:

616.6600 Da

SMILES:

CC[C@@H](C)C(=O)O[C@H](C1=CC(C)(C)[C@H](CC(=O)OC)[C@@H](C)C1=O)[C@@]1(O)C(=O)CC[C@]2(C)C1=CC(=O)O[C@H]2C1=CC(O)OC1=O

InChIKey:

                        ONJBBHAOJHGINK-IBDPVWJLSA-N
                        
                    

InChI:

InChI=1S/C32H40O12/c1-8-15(2)28(38)44-27(18-14-30(4,5)19(12-22(34)41-7)16(3)25(18)37)32(40)20-13-24(36)42-26(17-11-23(35)43-29(17)39)31(20,6)10-9-21(32)33/h11,13-16,19,23,26-27,35,40H,8-10,12H2,1-7H3/t15-,16-,19-,23?,26+,27-,31-,32+/m1/s1

Calculated Properties

ALogP:

2.049 lipophilicity

TPSA:

179.80 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003289

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: CMNPD20643

Biological Activity Data

No bioactivity data available for this compound.

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