Sesamin

Details

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Internal ID 2c1cc777-54ef-4ad0-bcb2-2ae4b226b3a2
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans
IUPAC Name 5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
SMILES (Canonical) C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
SMILES (Isomeric) C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6
InChI InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1
InChI Key PEYUIKBAABKQKQ-AFHBHXEDSA-N
Popularity 1,217 references in papers

Physical and Chemical Properties

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Molecular Formula C20H18O6
Molecular Weight 354.40 g/mol
Exact Mass 354.11033829 g/mol
Topological Polar Surface Area (TPSA) 55.40 Ų
XlogP 2.70

Synonyms

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607-80-7
Fagarol
Sezamin
(+)-Sesamin
D-(+)-Sesamin
d-Sesamin
Asarinin
Episesamin
(+/-)-Sesamin
Sesamin dl-form [MI]
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Sesamin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.55% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.50% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.13% 94.80%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.21% 96.77%
CHEMBL2039 P27338 Monoamine oxidase B 85.50% 92.51%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.32% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.76% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.44% 92.62%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 83.20% 80.96%
CHEMBL3438 Q05513 Protein kinase C zeta 82.17% 88.48%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.57% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.42% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.69% 96.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Acanthosyris paulo-alvinii
Acanthothamnus aphyllus
Achillea ageratifolia
Achillea biserrata
Achillea clavennae
Achillea magnifica
Achillea maritima subsp. maritima
Achillea millefolium
Achillea ptarmica subsp. ptarmica
Achillea sipikorensis
Acicarpha tribuloides
Aconitum episcopale
Aconitum palmatum
Aconitum rotundifolium
Ageratum conyzoides
Aglaia perviridis
Aiouea trinervis
Alstonia rostrata
Amanoa oblongifolia
Anacyclus pyrethrum
Aniba rosaeodora
Ardisia humilis
Ardisia japonica
Ariocarpus fissuratus
Aristolochia acuminata
Aristolochia tomentosa
Arnebia decumbens
Artabotrys hexapetalus
Artemisia absinthium
Artemisia arborescens
Artemisia argentea
Artemisia capillaris
Artemisia giraldii
Artemisia gorgonum
Artemisia rutifolia
Artemisia siversiana
Asarum heterotropoides
Asarum sieboldii
Asteriscus aquaticus
Berkheya rhapontica
Betula alnoides
Betula pendula subsp. mandshurica
Bidens tripartita
Boronia pancheri
Brickellia longifolia
Bridelia retusa
Buddleja cordata
Bupleurum rigidum
Calamus draco
Callicarpa furfuracea
Calocedrus formosana
Camellia oleifera
Capparis spinosa var. ovata
Carpesium faberi
Carpesium longifolium
Caryodaphnopsis baviensis
Cephalotaxus hainanensis
Chamaecyparis obtusa
Charpentiera obovata
Cheirolophus arbutifolius
Cinnamomum camphora
Cinnamomum kotoense
Cinnamomum subavenium
Cladrastis kentukea
Cleistanthus collinus
Cleistanthus patulus
Clerodendrum cyrtophyllum
Cochlearia officinalis
Codonopsis cordifolioidea
Coelogyne nitida
Coleonema pulchellum
Corydalis sewerzowi
Corymbia citriodora
Corymbia scabrida
Cratoxylum cochinchinense
Crinum stuhlmannii
Crocus corsicus
Crotalaria mitchellii
Croton montevidensis
Cucumis sativus
Culcitium albifolium
Cuscuta australis
Cuscuta chinensis
Dahlstedtia pentaphylla
Daphne genkwa
Datisca glomerata
Dichotomanthes tristaniicarpa
Dinosperma stipitata
Dioscorea olfersiana
Dracaena ombet
Dracontium spruceanum
Dryobalanops aromatica
Ecballium elaterium
Elaeodendron papillosum
Eleutherococcus nodiflorus
Eleutherococcus senticosus
Endiandra xanthocarpa
Eremophila phyllopoda
Esenbeckia leiocarpa
Ethulia conyzoides
Euphorbia micractina
Excoecaria acerifolia
Ferula gummosa
Fleischmannia hymenophylla
Fleischmannia pratensis
Flemingia prostrata
Forsythia suspensa
Frullania brasiliensis
Garcinia oligantha
Garrya laurifolia
Genista sessilifolia
Ginkgo biloba
Glycosmis puberula
Gomphostemma parviflorum
Gonospermum fruticosum
Gonospermum gomerae
Goupia glabra
Hasteola robusta
Helichrysum auriceps
Heptapleurum venulosum
Hippobroma longiflora
Hirtellina fruticosa
Homalium laurifolium
Houttuynia cordata
Hubertia tomentosa
Hypenia salzmannii
Hypericum japonicum
Iris spuria
Iryanthera polyneura
Juniperus communis
Justicia hyssopifolia
Laggera alata
Lancea tibetica
Leionema dentatum
Leucanthemopsis pallida
Ligustrum obtusifolium
Lindera obtusiloba
Lophocolea bidentata
Lotus ucrainicus
Lychnis coronata
Machilus thunbergii
Magnolia coco
Magnolia denudata
Magnolia kobus
Magnolia stellata
Markhamia lutea
Matsumurella chinensis
Medinilla magnifica
Mesua ferrea
Microcos paniculata
Moringa oleifera
Myrica arborea
Myristica cagayanensis
Nectandra amazonum
Nectandra turbacensis
Nigella arvensis subsp. aristata
Nothofagus fusca
Onobrychis bobrovii
Onoseris alata
Oplopanax horridus
Palisota barteri
Pandanus boninensis
Papaver persicum
Paulownia tomentosa
Peperomia blanda
Peperomia pellucida
Peperomia vulcanica
Petteria ramentacea
Philotheca citrina
Phoebe grandis
Phyllanthus oligospermus
Piper acutifolium
Piper guineense
Piper longum
Piper mullesua
Piper retrofractum
Piper sarmentosum
Piper sintenense
Piper sylvaticum
Plectranthus scutellarioides
Podolepis rugata
Polygala fallax
Polygonum pubescens
Polypodium vulgare
Potamogeton nodosus
Pseudowintera colorata
Pseudoxandra sclerocarpa
Psilotum nudum
Quassia bidwillii
Quercus imbricaria
Raulinoa echinata
Retrophyllum minus
Rubus pileatus
Rubus trifidus
Ruta montana
Scrophularia koelzii
Senecio cathcartensis
Senecio magnificus
Sequoia sempervirens
Sesamum indicum
Sideritis canariensis
Sideritis candicans
Sideritis kuegleriana
Spiracantha cornifolia
Stemona collinsae
Stypandra glauca
Syncarpha gnaphaloides
Trapa natans var. bicornis
Vaccinium myrtillus
Vellozia streptophylla
Verbesina virginica
Vincetoxicum hirundinaria
Vincetoxicum tanakae
Virola elongata
Virola michelii
Virola multinervia
Virola sebifera
Virola surinamensis
Virola venosa
Vitex negundo
Xanthium spinosum
Xyris indica
Zanthoxylum americanum
Zanthoxylum beecheyanum
Zanthoxylum culantrillo
Zanthoxylum gilletii
Zanthoxylum heitzii
Zanthoxylum integrifoliolum
Zanthoxylum leprieurii
Zanthoxylum nitidum
Zanthoxylum petiolare
Zanthoxylum rhetsa
Zanthoxylum rhoifolium
Zanthoxylum setulosum
Zanthoxylum sprucei
Zanthoxylum tetraspermum
Zanthoxylum zanthoxyloides

Cross-Links

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PubChem 72307
NPASS NPC171928
ChEMBL CHEMBL252915
LOTUS LTS0120161
wikiData Q3511416