2-[4-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

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Internal ID 79ed1e16-cbe5-4213-a694-2c1425b43122
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[4-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(C(=CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O7)(C)O)C)C)CO)O)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(C(=CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O7)(C)O)C)C)CO)O)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C57H92O27/c1-21(20-74-50-42(69)39(66)35(62)30(17-58)79-50)7-10-33-57(6,73)49-29(78-33)16-28-26-9-8-24-15-25(11-13-55(24,4)27(26)12-14-56(28,49)5)77-54-48(84-51-43(70)38(65)34(61)22(2)75-51)47(37(64)32(19-60)81-54)83-52-45(72)41(68)46(23(3)76-52)82-53-44(71)40(67)36(63)31(18-59)80-53/h8,10,21-23,25-32,34-54,58-73H,7,9,11-20H2,1-6H3
InChI Key KTJKWYUFGLRKCN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H92O27
Molecular Weight 1209.30 g/mol
Exact Mass 1208.58259765 g/mol
Topological Polar Surface Area (TPSA) 425.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -4.24
H-Bond Acceptor 27
H-Bond Donor 16
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-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 + 0.7196 71.96%
Caco-2 - 0.8796 87.96%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8692 86.92%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7998 79.98%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.6683 66.83%
CYP3A4 substrate + 0.7431 74.31%
CYP2C9 substrate - 0.7899 78.99%
CYP2D6 substrate - 0.8420 84.20%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7364 73.64%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8146 81.46%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9384 93.84%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.8456 84.56%
Androgen receptor binding + 0.7384 73.84%
Thyroid receptor binding + 0.6262 62.62%
Glucocorticoid receptor binding + 0.7541 75.41%
Aromatase binding + 0.6696 66.96%
PPAR gamma + 0.8290 82.90%
Honey bee toxicity - 0.6075 60.75%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9442 94.42%

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 98.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.17% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.77% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.71% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.03% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.88% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.50% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.29% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.94% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.68% 95.89%
CHEMBL1977 P11473 Vitamin D receptor 84.73% 99.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.15% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.05% 86.33%
CHEMBL2581 P07339 Cathepsin D 82.91% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.82% 89.05%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.67% 96.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.45% 91.71%
CHEMBL1937 Q92769 Histone deacetylase 2 81.18% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.08% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 80.62% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.19% 93.04%
CHEMBL4581 P52732 Kinesin-like protein 1 80.11% 93.18%

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.
Tacca chantrieri

Cross-Links

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PubChem 163038434
LOTUS LTS0271296
wikiData Q105145815