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2-[2-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(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 11d0f335-fddb-4b5b-9f28-8b690b3b81a2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[2-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(CCC(C(C)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O)CO
SMILES (Isomeric) CC(CCC(C(C)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O)CO
InChI InChI=1S/C39H66O14/c1-18(15-40)5-8-25(43)19(2)29-26(44)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)50-37-35(33(48)31(46)28(17-42)52-37)53-36-34(49)32(47)30(45)27(16-41)51-36/h6,18-19,21-37,40-49H,5,7-17H2,1-4H3
InChI Key MEXRAORYVXTDHD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H66O14
Molecular Weight 758.90 g/mol
Exact Mass 758.44525677 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 1.30
Atomic LogP (AlogP) -0.05
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(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 + 0.6996 69.96%
Caco-2 - 0.8850 88.50%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7115 71.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8970 89.70%
OATP1B3 inhibitior + 0.8307 83.07%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6561 65.61%
P-glycoprotein inhibitior + 0.6949 69.49%
P-glycoprotein substrate + 0.5492 54.92%
CYP3A4 substrate + 0.7288 72.88%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9514 95.14%
CYP2C9 inhibition - 0.9263 92.63%
CYP2C19 inhibition - 0.9276 92.76%
CYP2D6 inhibition - 0.9433 94.33%
CYP1A2 inhibition - 0.9189 91.89%
CYP2C8 inhibition + 0.6541 65.41%
CYP inhibitory promiscuity - 0.9488 94.88%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6030 60.30%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9202 92.02%
Skin irritation - 0.5271 52.71%
Skin corrosion - 0.9466 94.66%
Ames mutagenesis - 0.9078 90.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7836 78.36%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9222 92.22%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.9013 90.13%
Acute Oral Toxicity (c) I 0.4859 48.59%
Estrogen receptor binding + 0.8341 83.41%
Androgen receptor binding + 0.7283 72.83%
Thyroid receptor binding - 0.5942 59.42%
Glucocorticoid receptor binding - 0.5715 57.15%
Aromatase binding + 0.6548 65.48%
PPAR gamma + 0.6825 68.25%
Honey bee toxicity - 0.7181 71.81%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9013 90.13%

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 99.33% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.48% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.71% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.30% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.22% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.24% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.54% 98.95%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.30% 98.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.86% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.18% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.09% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.70% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.55% 95.58%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.49% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.37% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.62% 93.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.58% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.77% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.12% 94.73%
CHEMBL237 P41145 Kappa opioid receptor 83.81% 98.10%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.54% 89.05%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.12% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.05% 94.08%

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.
Trillium erectum

Cross-Links

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PubChem 76047734
LOTUS LTS0000257
wikiData Q105162470