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6-[7-(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-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 ccc02dbb-a85f-42ba-a35b-0ce73d5967de
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids
IUPAC Name 6-[7-(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-3-yl)-2,3,4-trihydroxyoctoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H70O10/c1-22(9-10-25(42)30(44)26(43)21-50-36-33(47)31(45)32(46)34(51-36)35(48)49)23-13-18-38(4)24(23)14-19-40(6)28(38)11-12-29-39(5)17-8-16-37(2,3)27(39)15-20-41(29,40)7/h22-34,36,42-47H,8-21H2,1-7H3,(H,48,49)
InChI Key SSVGOKCWDNWMHB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H70O10
Molecular Weight 723.00 g/mol
Exact Mass 722.49689843 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 4.89
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,8,8,11a,13b-Hexamethyl-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 - 0.8773 87.73%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7990 79.90%
OATP2B1 inhibitior - 0.5871 58.71%
OATP1B1 inhibitior + 0.8542 85.42%
OATP1B3 inhibitior + 0.9003 90.03%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8292 82.92%
BSEP inhibitior - 0.7582 75.82%
P-glycoprotein inhibitior + 0.7181 71.81%
P-glycoprotein substrate - 0.7129 71.29%
CYP3A4 substrate + 0.7030 70.30%
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 + 0.6253 62.53%
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 - 0.9123 91.23%
Skin irritation - 0.6072 60.72%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis - 0.7589 75.89%
Human Ether-a-go-go-Related Gene inhibition + 0.6531 65.31%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9182 91.82%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9143 91.43%
Acute Oral Toxicity (c) I 0.4146 41.46%
Estrogen receptor binding + 0.7404 74.04%
Androgen receptor binding + 0.7580 75.80%
Thyroid receptor binding - 0.6226 62.26%
Glucocorticoid receptor binding + 0.6141 61.41%
Aromatase binding + 0.6678 66.78%
PPAR gamma + 0.6688 66.88%
Honey bee toxicity - 0.7434 74.34%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7600 76.00%
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 97.77% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.32% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.60% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.63% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.60% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.65% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.64% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.50% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.78% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.65% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.38% 96.38%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.11% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.62% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 85.55% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.49% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.34% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.14% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.76% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.75% 89.00%
CHEMBL5028 O14672 ADAM10 83.15% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.08% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.41% 92.62%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.35% 82.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.24% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 81.83% 98.10%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 81.78% 97.34%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.18% 100.00%

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 73836310
LOTUS LTS0024925
wikiData Q104197618