SCS-C007065

hainanxylogranin X

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

South China Sea

DOI: 10.1016/j.bioorg.2020.103903 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

510.6 Da

Threshold ≤ 500

ALogP

5.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C30H38O7

Molecular Weight:

510.6270 Da

SMILES:

CC(=O)O[C@H]1C(=O)[C@@H]2[C@@](C)(CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](OC(C)=O)[C@]32C)[C@@H]1c1ccoc1

InChIKey:

                        DHDJRWJHOYILJE-ADMLTKQWSA-N
                        
                    

InChI:

InChI=1S/C30H38O7/c1-16(31)36-22-14-20-27(3,4)21(33)9-12-28(20,5)19-8-11-29(6)23(18-10-13-35-15-18)25(37-17(2)32)24(34)26(29)30(19,22)7/h9-10,12-13,15,19-20,22-23,25-26H,8,11,14H2,1-7H3/t19-,20+,22-,23-,25-,26-,28-,29+,30+/m1/s1

Calculated Properties

ALogP:

5.039 lipophilicity

TPSA:

99.88 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007065

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

Biological Activity Data

No bioactivity data available for this compound.

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