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2-[4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[[15-hydroxy-17-(7-hydroxy-5-propan-2-ylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 750aa496-f233-4a1c-ae75-2d3caef40102
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 2-[4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[[15-hydroxy-17-(7-hydroxy-5-propan-2-ylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(C)C(=CCO)CCC(C)C1CC(C2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)O
SMILES (Isomeric) CC(C)C(=CCO)CCC(C)C1CC(C2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)O
InChI InChI=1S/C52H86O22/c1-22(2)24(12-15-53)7-6-23(3)29-17-30(57)35-27-9-8-25-16-26(10-13-51(25,4)28(27)11-14-52(29,35)5)68-49-43(66)45(44(34(20-56)71-49)72-47-41(64)39(62)37(60)32(18-54)69-47)73-50-46(36(59)31(58)21-67-50)74-48-42(65)40(63)38(61)33(19-55)70-48/h9,12,22-23,25-26,28-50,53-66H,6-8,10-11,13-21H2,1-5H3
InChI Key FYGYHHOTBQJPPM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H86O22
Molecular Weight 1063.20 g/mol
Exact Mass 1062.56107437 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -2.18
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[[15-hydroxy-17-(7-hydroxy-5-propan-2-ylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7547 75.47%
Caco-2 - 0.8778 87.78%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7664 76.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8328 83.28%
OATP1B3 inhibitior - 0.2571 25.71%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9317 93.17%
P-glycoprotein inhibitior + 0.7359 73.59%
P-glycoprotein substrate + 0.6431 64.31%
CYP3A4 substrate + 0.7358 73.58%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9485 94.85%
CYP2C9 inhibition - 0.8767 87.67%
CYP2C19 inhibition - 0.9161 91.61%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.9112 91.12%
CYP2C8 inhibition + 0.6510 65.10%
CYP inhibitory promiscuity - 0.9421 94.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9053 90.53%
Skin irritation - 0.5835 58.35%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8355 83.55%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6852 68.52%
skin sensitisation - 0.8992 89.92%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8855 88.55%
Acute Oral Toxicity (c) III 0.5598 55.98%
Estrogen receptor binding + 0.8567 85.67%
Androgen receptor binding + 0.6721 67.21%
Thyroid receptor binding - 0.4920 49.20%
Glucocorticoid receptor binding + 0.6643 66.43%
Aromatase binding + 0.6413 64.13%
PPAR gamma + 0.7852 78.52%
Honey bee toxicity - 0.6275 62.75%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9262 92.62%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.70% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.54% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.24% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.17% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.12% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.96% 95.93%
CHEMBL325 Q13547 Histone deacetylase 1 96.06% 95.92%
CHEMBL1937 Q92769 Histone deacetylase 2 94.98% 94.75%
CHEMBL237 P41145 Kappa opioid receptor 93.94% 98.10%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 93.10% 94.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.14% 95.58%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.09% 100.00%
CHEMBL2581 P07339 Cathepsin D 89.64% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.22% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.10% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.79% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.77% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.81% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.78% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.04% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.25% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.86% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.35% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.11% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.81% 95.50%
CHEMBL4581 P52732 Kinesin-like protein 1 82.59% 93.18%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.75% 96.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.72% 96.90%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.29% 89.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.23% 90.08%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.94% 96.61%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.61% 94.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.58% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.45% 97.29%

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 73657287
LOTUS LTS0247442
wikiData Q105004473