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Methyl 4-hydroxy-6-(5-hydroxy-2,6,6,14,15-pentamethyl-12-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl)-2-methylhept-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 c2e8552d-6cc6-474d-97fd-0b2c14cc3acb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 4-hydroxy-6-(5-hydroxy-2,6,6,14,15-pentamethyl-12-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl)-2-methylhept-2-enoate
SMILES (Canonical) CC(CC(C=C(C)C(=O)OC)O)C1(CC(=O)C2C1(CCC34C2(O3)CCC5C4(CCC(C5(C)C)O)C)C)C
SMILES (Isomeric) CC(CC(C=C(C)C(=O)OC)O)C1(CC(=O)C2C1(CCC34C2(O3)CCC5C4(CCC(C5(C)C)O)C)C)C
InChI InChI=1S/C31H48O6/c1-18(25(35)36-8)15-20(32)16-19(2)29(7)17-21(33)24-28(29,6)13-14-31-27(5)11-10-23(34)26(3,4)22(27)9-12-30(24,31)37-31/h15,19-20,22-24,32,34H,9-14,16-17H2,1-8H3
InChI Key ZVFNMRKFZQXCBF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O6
Molecular Weight 516.70 g/mol
Exact Mass 516.34508925 g/mol
Topological Polar Surface Area (TPSA) 96.40 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.99
H-Bond Acceptor 6
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 Methyl 4-hydroxy-6-(5-hydroxy-2,6,6,14,15-pentamethyl-12-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl)-2-methylhept-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 + 0.9826 98.26%
Caco-2 - 0.6628 66.28%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7133 71.33%
OATP2B1 inhibitior - 0.7155 71.55%
OATP1B1 inhibitior + 0.8334 83.34%
OATP1B3 inhibitior + 0.8719 87.19%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7282 72.82%
BSEP inhibitior + 0.8636 86.36%
P-glycoprotein inhibitior + 0.6381 63.81%
P-glycoprotein substrate + 0.5220 52.20%
CYP3A4 substrate + 0.7170 71.70%
CYP2C9 substrate - 0.8191 81.91%
CYP2D6 substrate - 0.8898 88.98%
CYP3A4 inhibition - 0.5580 55.80%
CYP2C9 inhibition - 0.5228 52.28%
CYP2C19 inhibition - 0.7552 75.52%
CYP2D6 inhibition - 0.9451 94.51%
CYP1A2 inhibition - 0.6914 69.14%
CYP2C8 inhibition + 0.5557 55.57%
CYP inhibitory promiscuity - 0.8616 86.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6612 66.12%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9398 93.98%
Skin irritation - 0.5699 56.99%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3638 36.38%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.6198 61.98%
skin sensitisation - 0.7940 79.40%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5475 54.75%
Acute Oral Toxicity (c) I 0.4544 45.44%
Estrogen receptor binding + 0.6883 68.83%
Androgen receptor binding + 0.7327 73.27%
Thyroid receptor binding + 0.5838 58.38%
Glucocorticoid receptor binding + 0.7504 75.04%
Aromatase binding + 0.7790 77.90%
PPAR gamma + 0.5845 58.45%
Honey bee toxicity - 0.6596 65.96%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9913 99.13%

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 98.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.27% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.20% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.46% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.89% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 90.52% 91.19%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.49% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.35% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.11% 97.14%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.85% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.76% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.36% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.53% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.17% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.63% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.21% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.06% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.40% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.59% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.31% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.26% 85.31%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.19% 92.88%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.19% 94.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.12% 89.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.92% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.44% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.86% 89.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.78% 80.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.37% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.27% 100.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.05% 96.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 641750
LOTUS LTS0135246
wikiData Q105384260