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6-[7-(5a,5b,8,8,10,11a,13b-Heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxyoctoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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 cf5feee2-8104-4f96-bdd0-0bf7b8c211e9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids
IUPAC Name 6-[7-(5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxyoctoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H72O10/c1-22-19-38(3,4)28-15-18-42(8)30(40(28,6)20-22)12-11-29-39(5)16-13-24(25(39)14-17-41(29,42)7)23(2)9-10-26(43)31(45)27(44)21-51-37-34(48)32(46)33(47)35(52-37)36(49)50/h22-35,37,43-48H,9-21H2,1-8H3,(H,49,50)
InChI Key JUVWOMZTBBMJEZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O10
Molecular Weight 737.00 g/mol
Exact Mass 736.51254849 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 5.13
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[7-(5a,5b,8,8,10,11a,13b-Heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxyoctoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7783 77.83%
Caco-2 - 0.8769 87.69%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7990 79.90%
OATP2B1 inhibitior - 0.7260 72.60%
OATP1B1 inhibitior + 0.8575 85.75%
OATP1B3 inhibitior + 0.9003 90.03%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8292 82.92%
BSEP inhibitior - 0.7090 70.90%
P-glycoprotein inhibitior + 0.7238 72.38%
P-glycoprotein substrate - 0.6143 61.43%
CYP3A4 substrate + 0.7145 71.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8789 87.89%
CYP3A4 inhibition - 0.8880 88.80%
CYP2C9 inhibition - 0.8401 84.01%
CYP2C19 inhibition - 0.8839 88.39%
CYP2D6 inhibition - 0.9614 96.14%
CYP1A2 inhibition - 0.8303 83.03%
CYP2C8 inhibition + 0.6046 60.46%
CYP inhibitory promiscuity - 0.9611 96.11%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7376 73.76%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.6072 60.72%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis - 0.7219 72.19%
Human Ether-a-go-go-Related Gene inhibition + 0.6759 67.59%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9182 91.82%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8479 84.79%
Acute Oral Toxicity (c) I 0.4146 41.46%
Estrogen receptor binding + 0.7508 75.08%
Androgen receptor binding + 0.7626 76.26%
Thyroid receptor binding - 0.6218 62.18%
Glucocorticoid receptor binding + 0.6249 62.49%
Aromatase binding + 0.6664 66.64%
PPAR gamma + 0.6854 68.54%
Honey bee toxicity - 0.7210 72.10%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9342 93.42%

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 98.44% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.15% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.73% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.16% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 92.70% 90.17%
CHEMBL2581 P07339 Cathepsin D 92.41% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.70% 100.00%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 89.22% 97.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.87% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.48% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.63% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.39% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.35% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.23% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.21% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.21% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.84% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.15% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.72% 90.71%
CHEMBL5028 O14672 ADAM10 82.91% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.72% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.44% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.25% 89.05%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 80.80% 93.85%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.78% 97.14%

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 162917047
LOTUS LTS0138503
wikiData Q104169884