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[1-[1-(3-Hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-3a,6,6,12a-tetramethyl-8-oxo-1,2,3,5,5a,9,10,12-octahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate

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 1a6a0215-efca-4500-9019-e5a01a017944
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [1-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-3a,6,6,12a-tetramethyl-8-oxo-1,2,3,5,5a,9,10,12-octahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H44O7/c1-18-16-24(34)27(38-28(18)36)19(2)21-10-13-31(7)22-8-9-25-29(4,5)39-26(35)12-15-32(25,17-37-20(3)33)23(22)11-14-30(21,31)6/h8,11,16,19,21,24-25,27,34H,9-10,12-15,17H2,1-7H3
InChI Key OIBRMACOBSPUGE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44O7
Molecular Weight 540.70 g/mol
Exact Mass 540.30870374 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.22
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-[1-(3-Hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-3a,6,6,12a-tetramethyl-8-oxo-1,2,3,5,5a,9,10,12-octahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9758 97.58%
Caco-2 - 0.6933 69.33%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8818 88.18%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8288 82.88%
OATP1B3 inhibitior + 0.8358 83.58%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8485 84.85%
P-glycoprotein inhibitior + 0.8210 82.10%
P-glycoprotein substrate + 0.5519 55.19%
CYP3A4 substrate + 0.7046 70.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9055 90.55%
CYP3A4 inhibition - 0.8614 86.14%
CYP2C9 inhibition - 0.8164 81.64%
CYP2C19 inhibition - 0.9445 94.45%
CYP2D6 inhibition - 0.9386 93.86%
CYP1A2 inhibition - 0.8680 86.80%
CYP2C8 inhibition + 0.7050 70.50%
CYP inhibitory promiscuity - 0.9122 91.22%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6332 63.32%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9387 93.87%
Skin irritation - 0.5464 54.64%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4207 42.07%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6840 68.40%
skin sensitisation - 0.8457 84.57%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.5956 59.56%
Acute Oral Toxicity (c) III 0.5594 55.94%
Estrogen receptor binding + 0.8182 81.82%
Androgen receptor binding + 0.7256 72.56%
Thyroid receptor binding + 0.5881 58.81%
Glucocorticoid receptor binding + 0.8046 80.46%
Aromatase binding + 0.7347 73.47%
PPAR gamma + 0.6366 63.66%
Honey bee toxicity - 0.7139 71.39%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5638 56.38%
Fish aquatic toxicity + 0.9892 98.92%

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 97.65% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.24% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.22% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 93.96% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.10% 94.45%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 92.07% 91.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.99% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.80% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 91.56% 94.75%
CHEMBL5028 O14672 ADAM10 88.79% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.33% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 87.74% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.11% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.35% 92.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.89% 98.75%
CHEMBL299 P17252 Protein kinase C alpha 84.45% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.44% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.15% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.31% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.01% 89.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.36% 90.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.72% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.23% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.10% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.03% 97.21%

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 162922774
LOTUS LTS0019379
wikiData Q104193387