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[4-Hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-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 49938df1-074b-422b-a329-9e8d0e716092
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids
IUPAC Name [4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2(C(CCC3C2(CC(C4C3(CCC4C(C)(C)O)C)O)C)C5(C1C(CCC5)(C)C)C)C
SMILES (Isomeric) CC(=O)OC1CC2(C(CCC3C2(CC(C4C3(CCC4C(C)(C)O)C)O)C)C5(C1C(CCC5)(C)C)C)C
InChI InChI=1S/C32H54O4/c1-19(33)36-22-18-32(9)24(30(7)15-10-14-27(2,3)26(22)30)12-11-23-29(6)16-13-20(28(4,5)35)25(29)21(34)17-31(23,32)8/h20-26,34-35H,10-18H2,1-9H3
InChI Key VXNFCASCDKAKFQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54O4
Molecular Weight 502.80 g/mol
Exact Mass 502.40221020 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 7.80
Atomic LogP (AlogP) 6.76
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-Hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-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 + 0.9906 99.06%
Caco-2 - 0.6353 63.53%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8415 84.15%
OATP2B1 inhibitior - 0.5761 57.61%
OATP1B1 inhibitior + 0.8910 89.10%
OATP1B3 inhibitior + 0.8414 84.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior + 0.6096 60.96%
P-glycoprotein inhibitior - 0.5622 56.22%
P-glycoprotein substrate - 0.7549 75.49%
CYP3A4 substrate + 0.7061 70.61%
CYP2C9 substrate - 0.8254 82.54%
CYP2D6 substrate - 0.8496 84.96%
CYP3A4 inhibition - 0.8590 85.90%
CYP2C9 inhibition - 0.8447 84.47%
CYP2C19 inhibition - 0.9240 92.40%
CYP2D6 inhibition - 0.9735 97.35%
CYP1A2 inhibition - 0.7883 78.83%
CYP2C8 inhibition + 0.4519 45.19%
CYP inhibitory promiscuity - 0.9561 95.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6999 69.99%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9259 92.59%
Skin irritation + 0.6893 68.93%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5262 52.62%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7090 70.90%
skin sensitisation - 0.7577 75.77%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7852 78.52%
Acute Oral Toxicity (c) III 0.6679 66.79%
Estrogen receptor binding + 0.6378 63.78%
Androgen receptor binding + 0.7050 70.50%
Thyroid receptor binding + 0.5557 55.57%
Glucocorticoid receptor binding + 0.6903 69.03%
Aromatase binding + 0.7258 72.58%
PPAR gamma + 0.6003 60.03%
Honey bee toxicity - 0.7184 71.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9898 98.98%

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 97.96% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.11% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.41% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.84% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.46% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.26% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.81% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.50% 82.69%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.41% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.35% 94.08%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.96% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.43% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.49% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.55% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.96% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.70% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.40% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 82.55% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.02% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.71% 97.14%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.36% 94.97%

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 73805717
LOTUS LTS0007485
wikiData Q105298595