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5,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[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 6def916b-1d77-4ff2-8f99-375ffd6a1db9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 5,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
SMILES (Canonical) CC1CC2(CCC(C2C3C1C4(CCC5C(C(CCC5(C4CC3)C)OC6C(C(C(C(O6)CO)O)O)O)(C)C)C)C(=C)C)C(=O)O
SMILES (Isomeric) CC1CC2(CCC(C2C3C1C4(CCC5C(C(CCC5(C4CC3)C)OC6C(C(C(C(O6)CO)O)O)O)(C)C)C)C(=C)C)C(=O)O
InChI InChI=1S/C36H58O8/c1-18(2)20-10-15-36(32(41)42)16-19(3)26-21(27(20)36)8-9-24-34(6)14-12-25(33(4,5)23(34)11-13-35(24,26)7)44-31-30(40)29(39)28(38)22(17-37)43-31/h19-31,37-40H,1,8-17H2,2-7H3,(H,41,42)
InChI Key JYXYOLLEHMLZDH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O8
Molecular Weight 618.80 g/mol
Exact Mass 618.41316880 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 4.77
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[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 + 0.8237 82.37%
Caco-2 - 0.8396 83.96%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8126 81.26%
OATP2B1 inhibitior - 0.5738 57.38%
OATP1B1 inhibitior + 0.8372 83.72%
OATP1B3 inhibitior - 0.2493 24.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior - 0.7469 74.69%
P-glycoprotein inhibitior + 0.6446 64.46%
P-glycoprotein substrate - 0.7008 70.08%
CYP3A4 substrate + 0.7083 70.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8801 88.01%
CYP2C9 inhibition - 0.7407 74.07%
CYP2C19 inhibition - 0.8337 83.37%
CYP2D6 inhibition - 0.9352 93.52%
CYP1A2 inhibition - 0.7544 75.44%
CYP2C8 inhibition + 0.6072 60.72%
CYP inhibitory promiscuity - 0.8625 86.25%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7333 73.33%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9237 92.37%
Skin irritation - 0.5347 53.47%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.7040 70.40%
Human Ether-a-go-go-Related Gene inhibition + 0.6423 64.23%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8504 85.04%
skin sensitisation - 0.8922 89.22%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7822 78.22%
Acute Oral Toxicity (c) III 0.6148 61.48%
Estrogen receptor binding + 0.6240 62.40%
Androgen receptor binding + 0.7064 70.64%
Thyroid receptor binding - 0.5953 59.53%
Glucocorticoid receptor binding + 0.5774 57.74%
Aromatase binding + 0.6505 65.05%
PPAR gamma + 0.6471 64.71%
Honey bee toxicity - 0.6398 63.98%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9866 98.66%

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 95.25% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.92% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.42% 96.61%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.12% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.89% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.60% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.37% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 87.31% 92.50%
CHEMBL237 P41145 Kappa opioid receptor 87.23% 98.10%
CHEMBL226 P30542 Adenosine A1 receptor 84.69% 95.93%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.63% 82.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.21% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.16% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.28% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.19% 95.50%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.87% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.80% 96.21%
CHEMBL5028 O14672 ADAM10 81.79% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.83% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.77% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.67% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.63% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.49% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.25% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.07% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.02% 92.62%

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 163027429
LOTUS LTS0149169
wikiData Q105137273