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2-[4,5-dihydroxy-2-[[7-hydroxy-8,10a-bis(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,1,4a,10b-tetramethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl]oxy]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 e9e36f85-245f-46e4-a49d-6e9da2d6fde0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[4,5-dihydroxy-2-[[7-hydroxy-8,10a-bis(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,1,4a,10b-tetramethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H70O14/c1-22(17-42)7-6-12-40(20-44)15-16-41(21-45)23(34(40)51)8-9-27-38(4)13-11-28(37(2,3)26(38)10-14-39(27,41)5)54-36-33(29(47)24(46)19-52-36)55-35-32(50)31(49)30(48)25(18-43)53-35/h7,23-36,42-51H,6,8-21H2,1-5H3
InChI Key PZCDUVGZEQXVFC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H70O14
Molecular Weight 787.00 g/mol
Exact Mass 786.47655690 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.73
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-dihydroxy-2-[[7-hydroxy-8,10a-bis(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,1,4a,10b-tetramethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl]oxy]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 + 0.6373 63.73%
Caco-2 - 0.8847 88.47%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7509 75.09%
OATP2B1 inhibitior - 0.8676 86.76%
OATP1B1 inhibitior + 0.8001 80.01%
OATP1B3 inhibitior - 0.3039 30.39%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7124 71.24%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate - 0.5544 55.44%
CYP3A4 substrate + 0.7479 74.79%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9362 93.62%
CYP2C9 inhibition - 0.8734 87.34%
CYP2C19 inhibition - 0.8809 88.09%
CYP2D6 inhibition - 0.9412 94.12%
CYP1A2 inhibition - 0.8846 88.46%
CYP2C8 inhibition + 0.6991 69.91%
CYP inhibitory promiscuity - 0.9593 95.93%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6662 66.62%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.6519 65.19%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.6540 65.40%
Human Ether-a-go-go-Related Gene inhibition + 0.8175 81.75%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8248 82.48%
skin sensitisation - 0.8893 88.93%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9129 91.29%
Acute Oral Toxicity (c) III 0.6353 63.53%
Estrogen receptor binding + 0.7136 71.36%
Androgen receptor binding + 0.7382 73.82%
Thyroid receptor binding - 0.6018 60.18%
Glucocorticoid receptor binding + 0.5914 59.14%
Aromatase binding + 0.6653 66.53%
PPAR gamma + 0.7102 71.02%
Honey bee toxicity - 0.5939 59.39%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9074 90.74%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.23% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.78% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.04% 96.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.53% 83.57%
CHEMBL3589 P55263 Adenosine kinase 91.49% 98.05%
CHEMBL233 P35372 Mu opioid receptor 89.12% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.11% 100.00%
CHEMBL2581 P07339 Cathepsin D 88.89% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.64% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.19% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.62% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.49% 92.62%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.28% 95.58%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.03% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.61% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.33% 97.25%
CHEMBL5555 O00767 Acyl-CoA desaturase 83.48% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.41% 95.83%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.03% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.94% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.86% 100.00%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 82.63% 96.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.58% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.74% 99.17%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.33% 80.33%
CHEMBL1937 Q92769 Histone deacetylase 2 81.15% 94.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Actinostemma tenerum

Cross-Links

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PubChem 3722543
LOTUS LTS0148578
wikiData Q105216916