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9-Hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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 7c197c3d-5e5b-49ce-8e6b-4c27ad7ca3c6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H56O10/c1-18(2)19-9-14-36(30(42)43)16-15-33(4)20(25(19)36)7-8-22-32(3)12-11-24(38)35(6,23(32)10-13-34(22,33)5)31(44)46-29-28(41)27(40)26(39)21(17-37)45-29/h19-29,37-41H,1,7-17H2,2-6H3,(H,42,43)
InChI Key NRKXVXNUZGSEHB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O10
Molecular Weight 648.80 g/mol
Exact Mass 648.38734798 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 3.41
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-Hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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 + 0.7912 79.12%
Caco-2 - 0.8514 85.14%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7771 77.71%
OATP2B1 inhibitior - 0.5787 57.87%
OATP1B1 inhibitior + 0.8717 87.17%
OATP1B3 inhibitior + 0.9073 90.73%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6622 66.22%
BSEP inhibitior - 0.7302 73.02%
P-glycoprotein inhibitior + 0.6566 65.66%
P-glycoprotein substrate - 0.6382 63.82%
CYP3A4 substrate + 0.7134 71.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8692 86.92%
CYP3A4 inhibition - 0.7315 73.15%
CYP2C9 inhibition - 0.8578 85.78%
CYP2C19 inhibition - 0.8983 89.83%
CYP2D6 inhibition - 0.9501 95.01%
CYP1A2 inhibition - 0.8453 84.53%
CYP2C8 inhibition + 0.6394 63.94%
CYP inhibitory promiscuity - 0.9452 94.52%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7408 74.08%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9217 92.17%
Skin irritation + 0.5987 59.87%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6636 66.36%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.8032 80.32%
skin sensitisation - 0.9262 92.62%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8236 82.36%
Acute Oral Toxicity (c) III 0.4311 43.11%
Estrogen receptor binding + 0.7035 70.35%
Androgen receptor binding + 0.7558 75.58%
Thyroid receptor binding - 0.6019 60.19%
Glucocorticoid receptor binding + 0.6199 61.99%
Aromatase binding + 0.6658 66.58%
PPAR gamma + 0.6446 64.46%
Honey bee toxicity - 0.6694 66.94%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9808 98.08%

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 95.60% 96.09%
CHEMBL233 P35372 Mu opioid receptor 94.69% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.87% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.79% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.77% 96.38%
CHEMBL2581 P07339 Cathepsin D 91.22% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.08% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 89.74% 98.10%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.17% 82.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.59% 97.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.57% 91.24%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.02% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.38% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 84.14% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.11% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.79% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.67% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 83.66% 83.82%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.37% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.34% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.72% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.63% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.42% 94.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.31% 95.83%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.25% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.13% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.48% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.83% 92.94%
CHEMBL5028 O14672 ADAM10 80.13% 97.50%

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 75311423
LOTUS LTS0213841
wikiData Q105184633