Molecule

Khasianine

AlkaPlorer ID: AK011075

Synonym: None

IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Structure

SMILES: C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

InChI: InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,39-/m1/s1

InChIKey: KRQDMAXNTWLTDZ-HCTICQNOSA-N

Reference

Steroidal constituents of Solanum xanthocarpum

PubChem CID: 21573759

LOTUS: LTS0093507

SuperNatural Ⅲ: SN0193558-10

NPASS: NPC25455

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Hemiphragma heterophyllum	Hemiphragma	Plantaginaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Mercurialis leiocarpa	Mercurialis	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ochradenus baccatus	Ochradenus	Resedaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Euphorbia cattimandoo	Euphorbia	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lasianthus wallichii	Lasianthus	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pteromys volans	Pteromys	Sciuridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
Carissa spinarum	Carissa	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Plantago ovata	Plantago	Plantaginaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Achillea pratensis	Achillea	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ceratopetalum apetalum	Ceratopetalum	Cunoniaceae	Oxalidales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Clerodendrum infortunatum	Clerodendrum	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Streptococcus pneumoniae	Streptococcus	Streptococcaceae	Lactobacillales	Bacilli	Bacillota	None	Bacteria
Oncorhynchus keta	Oncorhynchus	Salmonidae	Salmoniformes	Actinopteri	Chordata	Metazoa	Eukaryota
Dictyota spinulosa	Dictyota	Dictyotaceae	Dictyotales	Phaeophyceae	None	None	Eukaryota
Boronia lanceolata	Boronia	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Chloranthus holostegius	Chloranthus	Chloranthaceae	Chloranthales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Primula denticulata	Primula	Primulaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Xanthoparmelia tinctina	Xanthoparmelia	Parmeliaceae	Lecanorales	Lecanoromycetes	Ascomycota	Fungi	Eukaryota
Solanum incanum	Solanum	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Bipolaris maydis	Bipolaris	Pleosporaceae	Pleosporales	Dothideomycetes	Ascomycota	Fungi	Eukaryota
Dysosma pleiantha	Dysosma	Berberidaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Podocarpus sellowii	Podocarpus	Podocarpaceae	Araucariales	Pinopsida	Streptophyta	Viridiplantae	Eukaryota
Angelica sinensis	Angelica	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Turnera ulmifolia	Turnera	Passifloraceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Spinacia oleracea	Spinacia	Chenopodiaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Anaphalis margaritacea	Anaphalis	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Campanula pendula	Campanula	Campanulaceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Solanum nigrum	Solanum	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Tambja ceutae	Tambja	Polyceridae	Nudibranchia	Gastropoda	Mollusca	Metazoa	Eukaryota
Lomandra hastilis	Lomandra	Asparagaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Nephroma laevigatum	Nephroma	Nephromataceae	Peltigerales	Lecanoromycetes	Ascomycota	Fungi	Eukaryota
Neolitsea sericea	Neolitsea	Lauraceae	Laurales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Eremosparton flaccidum	Eremosparton	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 721.9289999999999

TPSA？: 179.56

MolLogP？: 1.9629000000000016

Number of H-Donors: 7

Number of H-Acceptors: 12

RingCount: 8

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Mus musculus	Mus musculus	Activity	nan	None	10.1021/np50091a003
None	NON-PROTEIN TARGET	ED50	8.6	ug ml-1	10.1021/np50068a041