Benzaldehyde

Details

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Internal ID 59d4ae95-a167-48a2-b0ff-7f0b44fb3255
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
IUPAC Name benzaldehyde
SMILES (Canonical) C1=CC=C(C=C1)C=O
SMILES (Isomeric) C1=CC=C(C=C1)C=O
InChI InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChI Key HUMNYLRZRPPJDN-UHFFFAOYSA-N
Popularity 25,091 references in papers

Physical and Chemical Properties

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Molecular Formula C7H6O
Molecular Weight 106.12 g/mol
Exact Mass 106.041864811 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.50
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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100-52-7
Benzoic aldehyde
Phenylmethanal
Benzenecarboxaldehyde
Benzenecarbonal
Benzenemethylal
Benzaldehyde FFC
Benzene carbaldehyde
Benzene carboxaldehyde
benzanoaldehyde
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Benzaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9957 99.57%
Caco-2 + 0.9412 94.12%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.5620 56.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9280 92.80%
OATP1B3 inhibitior + 0.9699 96.99%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9408 94.08%
P-glycoprotein inhibitior - 0.9886 98.86%
P-glycoprotein substrate - 0.9948 99.48%
CYP3A4 substrate - 0.8575 85.75%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate - 0.7276 72.76%
CYP3A4 inhibition - 0.9806 98.06%
CYP2C9 inhibition - 0.9741 97.41%
CYP2C19 inhibition - 0.9492 94.92%
CYP2D6 inhibition - 0.9671 96.71%
CYP1A2 inhibition - 0.6246 62.46%
CYP2C8 inhibition - 0.9443 94.43%
CYP inhibitory promiscuity - 0.8599 85.99%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5464 54.64%
Carcinogenicity (trinary) Non-required 0.7143 71.43%
Eye corrosion + 1.0000 100.00%
Eye irritation + 1.0000 100.00%
Skin irritation + 0.9778 97.78%
Skin corrosion + 0.9012 90.12%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8919 89.19%
Micronuclear - 0.6941 69.41%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation + 0.9819 98.19%
Respiratory toxicity - 0.8778 87.78%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity - 0.9375 93.75%
Nephrotoxicity + 0.5399 53.99%
Acute Oral Toxicity (c) III 0.8846 88.46%
Estrogen receptor binding - 0.9285 92.85%
Androgen receptor binding - 0.8169 81.69%
Thyroid receptor binding - 0.8320 83.20%
Glucocorticoid receptor binding - 0.8993 89.93%
Aromatase binding - 0.8441 84.41%
PPAR gamma - 0.8881 88.81%
Honey bee toxicity - 0.9510 95.10%
Biodegradation + 0.7500 75.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.7617 76.17%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3577 P00352 Aldehyde dehydrogenase 1A1 3162.3 nM
Potency
via CMAUP
CHEMBL5282 P11509 Cytochrome P450 2A6 3920 nM
IC50
PMID: 15658857

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.69% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.29% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.97% 94.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.57% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.98% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 81.39% 94.73%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.01% 94.23%

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.
Achillea abrotanoides
Aconitum leucostomum
Aconitum sajanense
Actaea cimicifuga
Actaea dahurica
Actaea simplex
Actinidia chinensis
Aesculus hippocastanum
Agastache foeniculum
Aiouea montana
Aizoon africanum
Akebia quinata
Akebia trifoliata
Alangium premnifolium
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera
Alpinia latilabris
Angelica tarokoensis
Aniba riparia
Aquilegia ecalcarata
Arctium lappa
Aronia melanocarpa
Artemisia argyi
Artemisia capillaris
Artemisia jacutica
Artemisia montana
Artemisia princeps
Artemisia sericea
Artemisia szowitziana
Asarum canadense
Aspalathus linearis
Avena sativa
Averrhoa carambola
Bellis perennis
Bersama abyssinica
Blumea axillaris
Bombax ceiba
Brassica napus
Camellia saluenensis
Camellia sinensis
Camptotheca acuminata
Cananga odorata
Cannabis sativa
Capsella bursa-pastoris
Capsicum annuum
Carica papaya
Castanopsis cuspidata
Catharanthus roseus
Ceanothus velutinus
Cedronella canariensis
Centaurea armena
Centaurea benedicta
Centaurea involucrata
Chaenomeles sinensis
Chlorophytum borivilianum
Chrysanthemum indicum
Cichorium endivia
Cinnamomum aromaticum
Cinnamomum burmanni
Cinnamomum osmophloeum
Cinnamomum parthenoxylon
Cinnamomum verum
Citrullus lanatus
Citrus × aurantium
Clinopodium suaveolens
Conocephalum conicum
Crocus sativus
Cucumis melo
Cucurbita maxima
Curcuma longa
Damnacanthus major
Daphne mezereum
Daphne odora
Daucus carota
Decalepis hamiltonii
Dendrobium chrysanthum
Diospyros ferrea
Dipterocarpus dyeri
Elsholtzia blanda
Elsholtzia bodinieri
Elsholtzia ciliata
Elsholtzia fruticosa
Elsholtzia splendens
Ephedra sinica
Epimedium davidii
Erysimum odoratum
Eschweilera coriacea
Eucalyptus cladocalyx
Eucalyptus punctata
Eucalyptus sideroxylon
Eupatorium fortunei
Festuca rubra
Ficus carica
Foeniculum vulgare
Fragaria vesca
Frullania tamarisci
Gamblea innovans
Garcinia mangostana
Garcinia scortechinii
Gardenia tubifera
Geum heterocarpum
Globba variabilis
Glycyrrhiza glabra
Gossypium herbaceum
Gossypium hirsutum
Hesperis matronalis
Heterotheca inuloides
Hippophae rhamnoides
Hoffmannia strigillosa
Humulus scandens
Ilex amara
Inula racemosa
Ipomoea cairica
Isodon japonicus
Isodon lophanthoides
Juglans nigra
Knightia excelsa
Kopsia grandifolia
Laggera alata
Lasianthus fordii
Lasiosiphon lampranthus
Ledebouria socialis
Leonurus glaucescens
Lepidium draba
Lepidium meyenii
Linaria vulgaris
Liquidambar orientalis
Litchi chinensis
Lonicera japonica
Lycium barbarum
Lycium chinense
Lycopus europaeus
Macrococculus pomiferus
Malus domestica
Manilkara zapota
Marsupella emarginata
Medicago sativa
Melissa officinalis
Mentha arvensis
Mentha canadensis
Micromeria pineolens
Micromeria sinaica
Monosis parishii
Mosla chinensis
Myrcianthes fragrans
Nepeta nepetella
Nicotiana alata
Ophrys × arachnitiformis
Opuntia ficus-indica
Paeonia anomala
Paeonia anomala subsp. veitchii
Paeonia lactiflora
Paeonia suffruticosa
Panax ginseng
Panax notoginseng
Peltodon longipes
Perilla frutescens
Perilla frutescens var. hirtella
Persea barbujana
Persicaria bistorta
Petiveria alliacea
Phaseolus vulgaris
Phyla nodiflora
Pimenta racemosa
Pimpinella anisum
Pinellia ternata
Piper attenuatum
Plectranthus ovatus
Plumeria rubra
Pogostemon cablin
Polygala senega
Prunus × yedoensis
Prunus armeniaca
Prunus cerasus
Prunus dulcis
Prunus mandshurica
Prunus mume
Prunus myrtifolia
Prunus persica
Prunus sibirica
Prunus spinosa
Psidium guajava
Pyrus pyrifolia
Quercus petraea subsp. petraea
Rhizophora mangle
Rhodiola rosea
Robinia pseudoacacia
Rosa gallica
Rosa taiwanensis
Rubus sanctus
Sagittaria sagittifolia
Salacia madagascariensis
Salvadora persica
Salvia sclarea
Saussurea lyrata
Scutellaria barbata
Senna alexandrina
Senna santanderensis
Simicratea welwitschii
Siphonostegia chinensis
Solanum acaule
Solanum stuckertii
Spondias mombin
Stauntonia hexaphylla
Strychnos trinervis
Styrax benzoin
Swertia delavayi
Swertia japonica
Syringa vulgaris
Syzygium aromaticum
Tanacetum parthenium
Terminalia chebula
Thapsia garganica
Theobroma cacao
Trichosanthes kirilowii
Triticum aestivum
Umbellularia californica
Uvariopsis tripetala
Vaccinium angustifolium
Vaccinium corymbosum
Vaccinium vitis-idaea
Vachellia farnesiana var. farnesiana
Vepris hiernii
Vismia jefensis
Vitis rotundifolia
Vitis vinifera
Xylopia aromatica
Zea mays
Zieria cytisoides
Zingiber officinale
Ziziphus jujuba

Cross-Links

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PubChem 240
NPASS NPC78500
ChEMBL CHEMBL15972
LOTUS LTS0094193
wikiData Q372524