Glycerin

Details

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Internal ID bee19e7e-b204-4d3f-832f-4198f9e27fbc
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar alcohols
IUPAC Name propane-1,2,3-triol
SMILES (Canonical) C(C(CO)O)O
SMILES (Isomeric) C(C(CO)O)O
InChI InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChI Key PEDCQBHIVMGVHV-UHFFFAOYSA-N
Popularity 167,490 references in papers

Physical and Chemical Properties

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Molecular Formula C3H8O3
Molecular Weight 92.09 g/mol
Exact Mass 92.047344113 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP -1.80
Atomic LogP (AlogP) -1.67
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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glycerin
56-81-5
Glycerine
PROPANE-1,2,3-TRIOL
1,2,3-Propanetriol
Glycyl alcohol
Trihydroxypropane
Glyceritol
Propanetriol
Osmoglyn
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Glycerin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7307 73.07%
Caco-2 - 0.7687 76.87%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6002 60.02%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.9731 97.31%
OATP1B3 inhibitior + 0.9533 95.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9557 95.57%
P-glycoprotein inhibitior - 0.9856 98.56%
P-glycoprotein substrate - 0.9912 99.12%
CYP3A4 substrate - 0.8400 84.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7541 75.41%
CYP3A4 inhibition - 0.9605 96.05%
CYP2C9 inhibition - 0.9482 94.82%
CYP2C19 inhibition - 0.8847 88.47%
CYP2D6 inhibition - 0.9554 95.54%
CYP1A2 inhibition - 0.7599 75.99%
CYP2C8 inhibition - 0.9975 99.75%
CYP inhibitory promiscuity - 0.9576 95.76%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6761 67.61%
Eye corrosion - 0.8757 87.57%
Eye irritation + 0.9626 96.26%
Skin irritation + 0.5287 52.87%
Skin corrosion - 0.9031 90.31%
Ames mutagenesis - 0.9483 94.83%
Human Ether-a-go-go-Related Gene inhibition - 0.6318 63.18%
Micronuclear - 0.9868 98.68%
Hepatotoxicity + 0.7338 73.38%
skin sensitisation - 0.9056 90.56%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.8444 84.44%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.6645 66.45%
Acute Oral Toxicity (c) IV 0.6414 64.14%
Estrogen receptor binding - 0.9287 92.87%
Androgen receptor binding - 0.9405 94.05%
Thyroid receptor binding - 0.8515 85.15%
Glucocorticoid receptor binding - 0.8664 86.64%
Aromatase binding - 0.8539 85.39%
PPAR gamma - 0.9004 90.04%
Honey bee toxicity - 0.8864 88.64%
Biodegradation + 0.9250 92.50%
Crustacea aquatic toxicity - 0.9500 95.00%
Fish aquatic toxicity - 0.9842 98.42%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3577 P00352 Aldehyde dehydrogenase 1A1 28183.8 nM
Potency
via CMAUP
CHEMBL1293235 P02545 Prelamin-A/C 354.8 nM
354.8 nM
Potency
Potency
via CMAUP
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.68% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.34% 97.29%

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.
Agave americana
Aglaia elaeagnoidea
Allium chinense
Allium macrostemon
Alnus cordata
Aloe africana
Aloe deltoideodonta
Aloe ferox
Aloe spicata
Aloe vera
Anethum graveolens
Arabidopsis thaliana
Aristolochia arcuata
Aristolochia lagesiana
Aristolochia littoralis
Artemisia dracunculus
Astilbe rubra
Astragalus gummifer
Bauhinia purpurea
Blechnum vulcanicum
Boerhavia diffusa
Boronia muelleri
Bryonia alba
Bupleurum chinense
Bupleurum falcatum
Bupleurum scorzonerifolium
Cajanus cajan
Cannabis sativa
Cardiospermum halicacabum
Castela tortuosa
Centaurea nigrescens
Chaenomeles sinensis
Cirsium japonicum
Cnidium monnieri
Colchicum macedonicum
Coprosma acerosa
Coptis deltoidea
Coreopsis fasciculata
Coriandrum sativum
Crepis foetida
Crescentia alata
Crinum latifolium
Crinum viviparum
Cuphea carthagenensis
Dalbergia frutescens
Dicliptera riparia
Dillenia papuana
Dioscoreophyllum cumminsii
Dorstenia lindeniana
Eleutherococcus giraldii
Erigeron canadensis
Euphorbia caducifolia
Euphorbia segetalis
Ficus elastica
Foeniculum vulgare
Garcinia celebica
Gardenia jasminoides
Glycyrrhiza uralensis
Hemionitis aschenborniana
Humulus lupulus
Hypericum papuanum
Ilex kaushue
Inula thapsoides
Juniperus formosana
Kaunia arbuscularis
Leitneria floridana
Lemna aequinoctialis
Limeum pterocarpum
Lotus corniculatus subsp. corniculatus
Lupinus formosus
Lycium barbarum
Lygodium japonicum
Mandevilla martiana
Osmunda japonica
Oxandra xylopioides
Ozoroa insignis
Palicourea alpina
Panax ginseng
Parastrephia lepidophylla
Paris polyphylla
Penstemon secundiflorus
Phedimus kamtschaticus
Phlogacanthus thyrsiformis
Phytolacca acinosa
Piper arboreum
Pogostemon cablin
Polygonum thunbergii
Populus tremula
Populus tremuloides
Posoqueria latifolia
Pouzolzia occidentalis
Punica granatum
Pycnandra acuminata
Rhodomyrtus tomentosa
Ruta microcarpa
Salacia chinensis
Salacia reticulata
Salix sieboldiana
Salvia xalapensis
Sambucus ebulus
Scrophularia smithii
Selinum carvifolium
Senna spectabilis var. spectabilis
Sidastrum multiflorum
Solanum torvum
Sonchus arvensis subsp. arvensis
Syncolostemon parviflorus
Tanacetum sinaicum
Thermopsis mollis
Thuja plicata
Trifolium alexandrinum
Trifolium pratense
Triglochin maritima
Trivalvaria costata
Urtica triangularis
Vincetoxicum indicum var. glabrum
Vitis vinifera
Wunderlichia mirabilis
Wurfbainia neoaurantiaca
Zanthoxylum schreberi
Zilla spinosa

Cross-Links

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PubChem 753
NPASS NPC157340
ChEMBL CHEMBL692
LOTUS LTS0155285
wikiData Q132501