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Methyl 3-[6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate

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 e177e968-655c-4903-ba24-847dea74cd2e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 3-[6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILES (Canonical) CC1=CCC(OC1=O)C(C)C2CCC3(C2(CC=C4C3=CCC(C4(CCC(=O)OC)COC(=O)C)C(C)(C)O)C)C
SMILES (Isomeric) CC1=CCC(OC1=O)C(C)C2CCC3(C2(CC=C4C3=CCC(C4(CCC(=O)OC)COC(=O)C)C(C)(C)O)C)C
InChI InChI=1S/C33H48O7/c1-20-9-11-26(40-29(20)36)21(2)23-13-16-32(7)24-10-12-27(30(4,5)37)33(19-39-22(3)34,18-15-28(35)38-8)25(24)14-17-31(23,32)6/h9-10,14,21,23,26-27,37H,11-13,15-19H2,1-8H3
InChI Key MJPKHASMRSIRJJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H48O7
Molecular Weight 556.70 g/mol
Exact Mass 556.34000387 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.86
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 3-[6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9799 97.99%
Caco-2 - 0.6626 66.26%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.9080 90.80%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8200 82.00%
OATP1B3 inhibitior + 0.8698 86.98%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior + 0.5104 51.04%
BSEP inhibitior + 0.9852 98.52%
P-glycoprotein inhibitior + 0.8480 84.80%
P-glycoprotein substrate + 0.6764 67.64%
CYP3A4 substrate + 0.7178 71.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9170 91.70%
CYP3A4 inhibition - 0.7297 72.97%
CYP2C9 inhibition - 0.7395 73.95%
CYP2C19 inhibition - 0.8931 89.31%
CYP2D6 inhibition - 0.9404 94.04%
CYP1A2 inhibition - 0.7214 72.14%
CYP2C8 inhibition + 0.6845 68.45%
CYP inhibitory promiscuity - 0.8173 81.73%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7151 71.51%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9376 93.76%
Skin irritation - 0.5893 58.93%
Skin corrosion - 0.9509 95.09%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4037 40.37%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8623 86.23%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.4675 46.75%
Acute Oral Toxicity (c) III 0.6161 61.61%
Estrogen receptor binding + 0.7358 73.58%
Androgen receptor binding + 0.7061 70.61%
Thyroid receptor binding + 0.6151 61.51%
Glucocorticoid receptor binding + 0.8075 80.75%
Aromatase binding + 0.7303 73.03%
PPAR gamma + 0.6751 67.51%
Honey bee toxicity - 0.7166 71.66%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9887 98.87%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.28% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.28% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.58% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.97% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 92.44% 97.79%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 92.28% 91.65%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.16% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.00% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.77% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.64% 97.14%
CHEMBL5028 O14672 ADAM10 88.47% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.31% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.88% 91.07%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.71% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.01% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.93% 96.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.92% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.49% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.40% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.37% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.30% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.91% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 81.78% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.31% 96.77%
CHEMBL299 P17252 Protein kinase C alpha 80.25% 98.03%

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 162814320
LOTUS LTS0177727
wikiData Q104171758