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2-[3,5-dihydroxy-2-[[3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-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 ccb5a2d9-dec1-4204-8308-f5fe6a9eafce
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[3,5-dihydroxy-2-[[3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3CC4C5CC=C6CC(CCC6(C5CCC4(C3C(C)C(CCC(C)C)O)C)C)O)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3CC4C5CC=C6CC(CCC6(C5CCC4(C3C(C)C(CCC(C)C)O)C)C)O)CO)O)O)O)O
InChI InChI=1S/C39H66O12/c1-18(2)7-10-26(42)19(3)29-27(16-25-23-9-8-21-15-22(41)11-13-38(21,5)24(23)12-14-39(25,29)6)49-37-34(47)35(31(44)28(17-40)50-37)51-36-33(46)32(45)30(43)20(4)48-36/h8,18-20,22-37,40-47H,7,9-17H2,1-6H3
InChI Key FIGXPOAUWNKMCE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H66O12
Molecular Weight 726.90 g/mol
Exact Mass 726.45542754 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3,5-dihydroxy-2-[[3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-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 + 0.8887 88.87%
Caco-2 - 0.8762 87.62%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7745 77.45%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior + 0.9016 90.16%
OATP1B3 inhibitior - 0.2223 22.23%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5692 56.92%
P-glycoprotein inhibitior + 0.6796 67.96%
P-glycoprotein substrate + 0.7026 70.26%
CYP3A4 substrate + 0.7331 73.31%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9065 90.65%
CYP2C9 inhibition - 0.8491 84.91%
CYP2C19 inhibition - 0.9387 93.87%
CYP2D6 inhibition - 0.9407 94.07%
CYP1A2 inhibition - 0.9032 90.32%
CYP2C8 inhibition + 0.7182 71.82%
CYP inhibitory promiscuity - 0.9327 93.27%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6239 62.39%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9255 92.55%
Skin irritation - 0.5843 58.43%
Skin corrosion - 0.9437 94.37%
Ames mutagenesis - 0.8824 88.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7287 72.87%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6695 66.95%
skin sensitisation - 0.8858 88.58%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9575 95.75%
Acute Oral Toxicity (c) III 0.4714 47.14%
Estrogen receptor binding + 0.6928 69.28%
Androgen receptor binding + 0.7229 72.29%
Thyroid receptor binding - 0.5951 59.51%
Glucocorticoid receptor binding - 0.4808 48.08%
Aromatase binding + 0.6579 65.79%
PPAR gamma + 0.6406 64.06%
Honey bee toxicity - 0.6541 65.41%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9328 93.28%

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 99.12% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 99.09% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.65% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.83% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.37% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.72% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.99% 97.25%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.44% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.60% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.26% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.87% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.52% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.51% 97.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.44% 95.58%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.40% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.39% 89.67%
CHEMBL237 P41145 Kappa opioid receptor 86.81% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.62% 95.89%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.07% 97.56%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.89% 92.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.18% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 82.95% 94.73%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.05% 97.33%
CHEMBL2996 Q05655 Protein kinase C delta 81.59% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.12% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.79% 89.05%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.68% 100.00%

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.
Allium schubertii

Cross-Links

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PubChem 163032372
LOTUS LTS0063098
wikiData Q104995699