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Methyl 7-acetyloxy-9,12-dihydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate

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 54acbca9-6360-4de6-bf3e-08b82af11366
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids
IUPAC Name methyl 7-acetyloxy-9,12-dihydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H52O6/c1-18(2)20-10-13-29(4)21(20)11-15-31(6)24(29)16-22(35)26-30(5)14-12-25(36)33(8,28(37)38-9)27(30)23(39-19(3)34)17-32(26,31)7/h20-27,35-36H,1,10-17H2,2-9H3
InChI Key DICJXAYCQPWCBL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O6
Molecular Weight 544.80 g/mol
Exact Mass 544.37638937 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 7.30
Atomic LogP (AlogP) 5.69
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 Methyl 7-acetyloxy-9,12-dihydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9890 98.90%
Caco-2 - 0.7380 73.80%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7789 77.89%
OATP2B1 inhibitior - 0.7105 71.05%
OATP1B1 inhibitior + 0.8696 86.96%
OATP1B3 inhibitior - 0.4887 48.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7124 71.24%
BSEP inhibitior + 0.8452 84.52%
P-glycoprotein inhibitior + 0.6617 66.17%
P-glycoprotein substrate - 0.5801 58.01%
CYP3A4 substrate + 0.7460 74.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.7886 78.86%
CYP2C9 inhibition - 0.8167 81.67%
CYP2C19 inhibition - 0.8774 87.74%
CYP2D6 inhibition - 0.9635 96.35%
CYP1A2 inhibition - 0.6867 68.67%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9552 95.52%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6161 61.61%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9114 91.14%
Skin irritation + 0.6128 61.28%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5186 51.86%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.7430 74.30%
skin sensitisation - 0.8046 80.46%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6073 60.73%
Acute Oral Toxicity (c) I 0.4069 40.69%
Estrogen receptor binding + 0.6536 65.36%
Androgen receptor binding + 0.7327 73.27%
Thyroid receptor binding + 0.5194 51.94%
Glucocorticoid receptor binding + 0.6596 65.96%
Aromatase binding + 0.7270 72.70%
PPAR gamma + 0.6087 60.87%
Honey bee toxicity - 0.6518 65.18%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9964 99.64%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.85% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.26% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.53% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.19% 96.38%
CHEMBL259 P32245 Melanocortin receptor 4 90.78% 95.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.36% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 90.30% 91.19%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.83% 97.33%
CHEMBL204 P00734 Thrombin 89.55% 96.01%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.44% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.15% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.24% 91.07%
CHEMBL1914 P06276 Butyrylcholinesterase 86.97% 95.00%
CHEMBL1871 P10275 Androgen Receptor 85.93% 96.43%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.88% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.91% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.85% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.19% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.93% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.39% 97.25%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.73% 97.50%
CHEMBL5028 O14672 ADAM10 82.41% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.27% 93.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.65% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.50% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.10% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.65% 100.00%
CHEMBL2581 P07339 Cathepsin D 80.16% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.03% 95.89%

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.
Eurycorymbus cavaleriei

Cross-Links

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PubChem 162872521
LOTUS LTS0018422
wikiData Q104981146