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[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 5490ff23-60db-425f-b28c-427159594ac6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H58O6/c1-24-15-20-40(23-41)32(43)22-39(7)27(35(40)25(24)2)11-13-31-37(5)18-17-33(36(3,4)30(37)16-19-38(31,39)6)46-34(44)14-10-26-9-12-28(42)29(21-26)45-8/h9-10,12,14-15,21,25,27,30-33,35,41-43H,11,13,16-20,22-23H2,1-8H3
InChI Key FXEDGGFRVSUFCF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58O6
Molecular Weight 634.90 g/mol
Exact Mass 634.42333957 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 9.20
Atomic LogP (AlogP) 7.95
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 - 0.8197 81.97%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8004 80.04%
OATP2B1 inhibitior - 0.7171 71.71%
OATP1B1 inhibitior + 0.8430 84.30%
OATP1B3 inhibitior - 0.3047 30.47%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7292 72.92%
BSEP inhibitior + 0.9719 97.19%
P-glycoprotein inhibitior + 0.7768 77.68%
P-glycoprotein substrate + 0.5587 55.87%
CYP3A4 substrate + 0.7430 74.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8512 85.12%
CYP3A4 inhibition - 0.6796 67.96%
CYP2C9 inhibition + 0.5404 54.04%
CYP2C19 inhibition - 0.5474 54.74%
CYP2D6 inhibition - 0.8947 89.47%
CYP1A2 inhibition + 0.7062 70.62%
CYP2C8 inhibition + 0.8497 84.97%
CYP inhibitory promiscuity - 0.7991 79.91%
UGT catelyzed - 0.5638 56.38%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7218 72.18%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9290 92.90%
Skin irritation - 0.6946 69.46%
Skin corrosion - 0.9618 96.18%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6990 69.90%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6084 60.84%
skin sensitisation - 0.8428 84.28%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.9802 98.02%
Acute Oral Toxicity (c) III 0.5570 55.70%
Estrogen receptor binding + 0.7737 77.37%
Androgen receptor binding + 0.8107 81.07%
Thyroid receptor binding + 0.5551 55.51%
Glucocorticoid receptor binding + 0.7707 77.07%
Aromatase binding + 0.7293 72.93%
PPAR gamma + 0.7456 74.56%
Honey bee toxicity - 0.6948 69.48%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9937 99.37%

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 98.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.44% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.91% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.63% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.62% 92.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.76% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.38% 89.00%
CHEMBL3194 P02766 Transthyretin 89.98% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.87% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.69% 96.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.29% 89.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.47% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 86.25% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.67% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.42% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.06% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.77% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.37% 95.89%
CHEMBL5028 O14672 ADAM10 83.36% 97.50%
CHEMBL2581 P07339 Cathepsin D 83.08% 98.95%
CHEMBL4208 P20618 Proteasome component C5 81.16% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.90% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.81% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.27% 95.50%

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.
Cicuta virosa

Cross-Links

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PubChem 163085913
LOTUS LTS0073357
wikiData Q105003848