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[(1S,2R,3R,4aS,6aR,6bS,8aS,11S,12R,12aR,14R,14aS,14bS)-1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 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 00507f3e-97c3-4c1f-85ee-c9ba9515e0c9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1S,2R,3R,4aS,6aR,6bS,8aS,11S,12R,12aR,14R,14aS,14bS)-1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H52O6/c1-17-22-19-16-20(34)24-30(7,29(19,6)14-12-28(22,5)13-15-31(17,8)37)11-10-21-27(3,4)26(38-18(2)33)23(35)25(36)32(21,24)9/h16-17,20-26,34-37H,10-15H2,1-9H3/t17-,20-,21+,22+,23-,24+,25-,26+,28+,29-,30-,31+,32+/m1/s1
InChI Key WIPNLUPGNPNSLD-HXUKBLQCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O6
Molecular Weight 532.80 g/mol
Exact Mass 532.37638937 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.62
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,4aS,6aR,6bS,8aS,11S,12R,12aR,14R,14aS,14bS)-1,2,11,14-tetrahydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9885 98.85%
Caco-2 - 0.7078 70.78%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8607 86.07%
OATP2B1 inhibitior - 0.7125 71.25%
OATP1B1 inhibitior + 0.8379 83.79%
OATP1B3 inhibitior - 0.2976 29.76%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6321 63.21%
BSEP inhibitior - 0.7212 72.12%
P-glycoprotein inhibitior - 0.4916 49.16%
P-glycoprotein substrate - 0.6226 62.26%
CYP3A4 substrate + 0.6807 68.07%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.8650 86.50%
CYP3A4 inhibition - 0.8505 85.05%
CYP2C9 inhibition - 0.7837 78.37%
CYP2C19 inhibition - 0.7636 76.36%
CYP2D6 inhibition - 0.9497 94.97%
CYP1A2 inhibition - 0.7173 71.73%
CYP2C8 inhibition + 0.4571 45.71%
CYP inhibitory promiscuity - 0.9601 96.01%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9843 98.43%
Carcinogenicity (trinary) Non-required 0.6293 62.93%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9354 93.54%
Skin irritation + 0.5737 57.37%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4604 46.04%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.6975 69.75%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5972 59.72%
Acute Oral Toxicity (c) I 0.3563 35.63%
Estrogen receptor binding + 0.6304 63.04%
Androgen receptor binding + 0.7067 70.67%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6451 64.51%
Aromatase binding + 0.7029 70.29%
PPAR gamma + 0.5403 54.03%
Honey bee toxicity - 0.7776 77.76%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5705 57.05%
Fish aquatic toxicity + 0.9955 99.55%

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 97.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.37% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.65% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.20% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.45% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.01% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.79% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.22% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 84.19% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.09% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.02% 91.19%
CHEMBL4072 P07858 Cathepsin B 83.29% 93.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.77% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.53% 96.77%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.52% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.30% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.29% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.61% 93.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.94% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.83% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.21% 91.03%

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.
Salvia argentea

Cross-Links

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PubChem 162923022
LOTUS LTS0198678
wikiData Q105306431