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[(1S,2R,4aR,6aS,6aS,8aS,10R,12aS,13R,14aS,14bR)-10-hydroxy-1,2,4a,6a,9,9,12a,14a-octamethyl-12-oxo-1,2,3,4,5,6,6a,8,8a,10,11,13,14,14b-tetradecahydropicen-13-yl] 4-hydroxy-3-methoxybenzoate

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 015f50b7-153e-4f64-b41e-69609af5f55e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1S,2R,4aR,6aS,6aS,8aS,10R,12aS,13R,14aS,14bR)-10-hydroxy-1,2,4a,6a,9,9,12a,14a-octamethyl-12-oxo-1,2,3,4,5,6,6a,8,8a,10,11,13,14,14b-tetradecahydropicen-13-yl] 4-hydroxy-3-methoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H54O6/c1-21-14-15-35(5)16-17-36(6)24-11-13-28-34(3,4)29(40)19-30(41)38(28,8)31(24)27(20-37(36,7)32(35)22(21)2)44-33(42)23-10-12-25(39)26(18-23)43-9/h10-12,18,21-22,27-29,31-32,39-40H,13-17,19-20H2,1-9H3/t21-,22+,27-,28+,29-,31-,32-,35-,36-,37+,38-/m1/s1
InChI Key STAOIKRGAZXLNS-UINZKZHZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H54O6
Molecular Weight 606.80 g/mol
Exact Mass 606.39203944 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 8.20
Atomic LogP (AlogP) 7.75
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,4aR,6aS,6aS,8aS,10R,12aS,13R,14aS,14bR)-10-hydroxy-1,2,4a,6a,9,9,12a,14a-octamethyl-12-oxo-1,2,3,4,5,6,6a,8,8a,10,11,13,14,14b-tetradecahydropicen-13-yl] 4-hydroxy-3-methoxybenzoate

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 - 0.7593 75.93%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8376 83.76%
OATP2B1 inhibitior - 0.7188 71.88%
OATP1B1 inhibitior + 0.8607 86.07%
OATP1B3 inhibitior + 0.8552 85.52%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9250 92.50%
P-glycoprotein inhibitior + 0.8146 81.46%
P-glycoprotein substrate + 0.6146 61.46%
CYP3A4 substrate + 0.7266 72.66%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate - 0.8202 82.02%
CYP3A4 inhibition - 0.6907 69.07%
CYP2C9 inhibition - 0.6230 62.30%
CYP2C19 inhibition - 0.5304 53.04%
CYP2D6 inhibition - 0.8987 89.87%
CYP1A2 inhibition + 0.8009 80.09%
CYP2C8 inhibition + 0.8520 85.20%
CYP inhibitory promiscuity - 0.8981 89.81%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9343 93.43%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9200 92.00%
Skin irritation - 0.5712 57.12%
Skin corrosion - 0.9512 95.12%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3828 38.28%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.7979 79.79%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6559 65.59%
Acute Oral Toxicity (c) I 0.4085 40.85%
Estrogen receptor binding + 0.7684 76.84%
Androgen receptor binding + 0.7894 78.94%
Thyroid receptor binding + 0.5902 59.02%
Glucocorticoid receptor binding + 0.8564 85.64%
Aromatase binding + 0.7894 78.94%
PPAR gamma + 0.7051 70.51%
Honey bee toxicity - 0.7415 74.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5085 50.85%
Fish aquatic toxicity + 1.0000 100.00%

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 98.25% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.86% 92.94%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.24% 93.99%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.22% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.74% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.74% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 93.98% 94.75%
CHEMBL2535 P11166 Glucose transporter 93.42% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.27% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 90.37% 91.49%
CHEMBL2581 P07339 Cathepsin D 89.94% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.94% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.66% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 85.90% 97.05%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.90% 97.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.74% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.64% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.99% 94.00%
CHEMBL4208 P20618 Proteasome component C5 83.71% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.67% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.61% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.43% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.24% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.03% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 82.44% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.06% 99.23%
CHEMBL1907 P15144 Aminopeptidase N 80.25% 93.31%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.14% 96.21%

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.
Ulmus pumila

Cross-Links

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PubChem 11570763
LOTUS LTS0136593
wikiData Q105260096