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3-(2-Ethoxypropan-2-yl)-5a,5b,11a,13b-tetramethyl-1,2,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-3,4,9-triol

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 a79e1170-24a7-4ebe-b83f-f7e1ef2b4b79
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-(2-ethoxypropan-2-yl)-5a,5b,11a,13b-tetramethyl-1,2,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-3,4,9-triol
SMILES (Canonical) CCOC(C)(C)C1(CCC2(C1C(CC3(C2CCC4C3(CCC5C4(CCC(C5)O)C)C)C)O)C)O
SMILES (Isomeric) CCOC(C)(C)C1(CCC2(C1C(CC3(C2CCC4C3(CCC5C4(CCC(C5)O)C)C)C)O)C)O
InChI InChI=1S/C30H52O4/c1-8-34-25(2,3)30(33)16-15-27(5)23-10-9-22-26(4)13-12-20(31)17-19(26)11-14-28(22,6)29(23,7)18-21(32)24(27)30/h19-24,31-33H,8-18H2,1-7H3
InChI Key HVRYVBPXOLQNPV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O4
Molecular Weight 476.70 g/mol
Exact Mass 476.38656014 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.71
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(2-Ethoxypropan-2-yl)-5a,5b,11a,13b-tetramethyl-1,2,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-3,4,9-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9853 98.53%
Caco-2 - 0.6393 63.93%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5831 58.31%
OATP2B1 inhibitior - 0.5772 57.72%
OATP1B1 inhibitior + 0.8756 87.56%
OATP1B3 inhibitior + 0.9427 94.27%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8083 80.83%
BSEP inhibitior + 0.5703 57.03%
P-glycoprotein inhibitior - 0.6518 65.18%
P-glycoprotein substrate - 0.5976 59.76%
CYP3A4 substrate + 0.7099 70.99%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.7165 71.65%
CYP3A4 inhibition - 0.8351 83.51%
CYP2C9 inhibition - 0.7246 72.46%
CYP2C19 inhibition - 0.8091 80.91%
CYP2D6 inhibition - 0.9514 95.14%
CYP1A2 inhibition - 0.7984 79.84%
CYP2C8 inhibition - 0.6172 61.72%
CYP inhibitory promiscuity - 0.7907 79.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7192 71.92%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.5887 58.87%
Skin corrosion - 0.9569 95.69%
Ames mutagenesis - 0.7607 76.07%
Human Ether-a-go-go-Related Gene inhibition - 0.4202 42.02%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5437 54.37%
skin sensitisation - 0.8549 85.49%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6567 65.67%
Acute Oral Toxicity (c) III 0.5461 54.61%
Estrogen receptor binding + 0.7500 75.00%
Androgen receptor binding + 0.7503 75.03%
Thyroid receptor binding + 0.5764 57.64%
Glucocorticoid receptor binding + 0.6962 69.62%
Aromatase binding + 0.7319 73.19%
PPAR gamma - 0.4845 48.45%
Honey bee toxicity - 0.6906 69.06%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9643 96.43%

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 99.01% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 97.66% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.29% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.12% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.83% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.61% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 92.88% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 92.70% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.16% 96.61%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.96% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.48% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 88.08% 97.79%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.54% 97.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.39% 96.38%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.87% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.77% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.30% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.01% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.80% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.47% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 82.71% 97.64%
CHEMBL299 P17252 Protein kinase C alpha 82.44% 98.03%
CHEMBL2581 P07339 Cathepsin D 82.37% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.86% 97.29%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.80% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 81.80% 94.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.74% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.50% 92.62%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.83% 87.16%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.41% 95.50%

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.
Mollugo pentaphylla

Cross-Links

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PubChem 5319864
NPASS NPC173623