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[11-(Hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-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 cf3a64e8-966c-441f-9bc3-b501423e4584
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C
SMILES (Isomeric) CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C
InChI InChI=1S/C40H56O5/c1-35(2)31-13-11-28-27(15-18-40(7)32-24-36(3,25-41)19-20-37(32,4)21-22-39(28,40)6)38(31,5)17-16-33(35)45-34(43)14-10-26-9-12-29(42)30(23-26)44-8/h9-12,14-15,23,31-33,41-42H,13,16-22,24-25H2,1-8H3
InChI Key HUYSGCQRQSGNOU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H56O5
Molecular Weight 616.90 g/mol
Exact Mass 616.41277488 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 9.20
Atomic LogP (AlogP) 9.04
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [11-(Hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-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 + 0.9933 99.33%
Caco-2 - 0.7745 77.45%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.9091 90.91%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8663 86.63%
OATP1B3 inhibitior - 0.3421 34.21%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9945 99.45%
P-glycoprotein inhibitior + 0.8217 82.17%
P-glycoprotein substrate + 0.5384 53.84%
CYP3A4 substrate + 0.7061 70.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.5764 57.64%
CYP2C9 inhibition - 0.5668 56.68%
CYP2C19 inhibition - 0.5976 59.76%
CYP2D6 inhibition - 0.8933 89.33%
CYP1A2 inhibition + 0.7131 71.31%
CYP2C8 inhibition + 0.8526 85.26%
CYP inhibitory promiscuity - 0.6686 66.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8820 88.20%
Carcinogenicity (trinary) Non-required 0.6938 69.38%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9246 92.46%
Skin irritation - 0.7152 71.52%
Skin corrosion - 0.9670 96.70%
Ames mutagenesis - 0.7970 79.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6950 69.50%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8653 86.53%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7744 77.44%
Acute Oral Toxicity (c) III 0.5969 59.69%
Estrogen receptor binding + 0.7388 73.88%
Androgen receptor binding + 0.7721 77.21%
Thyroid receptor binding + 0.6197 61.97%
Glucocorticoid receptor binding + 0.8056 80.56%
Aromatase binding + 0.7044 70.44%
PPAR gamma + 0.6986 69.86%
Honey bee toxicity - 0.7608 76.08%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9974 99.74%

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 99.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.04% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.85% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.14% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.74% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.16% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.06% 89.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.86% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.54% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.94% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.75% 96.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.30% 91.71%
CHEMBL4208 P20618 Proteasome component C5 85.84% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.73% 91.03%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.44% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.24% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.29% 91.07%
CHEMBL3194 P02766 Transthyretin 83.62% 90.71%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.25% 90.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.87% 96.00%
CHEMBL2581 P07339 Cathepsin D 81.93% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.13% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.15% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.10% 97.14%

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.
Lagenaria siceraria

Cross-Links

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PubChem 74332662
LOTUS LTS0028650
wikiData Q105034138