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5-[14,16-dihydroxy-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3H-furan-2-one

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 393f06b2-ebe1-402e-9766-4197a734608c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 5-[14,16-dihydroxy-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3H-furan-2-one
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CCC(=O)O6)O)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CCC(=O)O6)O)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(15-36)47-32)21(37)13-26(44-16)45-18-8-10-33(2)17(12-18)4-5-20-19(33)9-11-34(3)27(22(38)14-35(20,34)43)23-6-7-25(39)46-23/h6,16-22,24,26-32,36-38,40-43H,4-5,7-15H2,1-3H3
InChI Key AIJHPPMWZRAZIT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O13
Molecular Weight 682.80 g/mol
Exact Mass 682.35644177 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.63
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[14,16-dihydroxy-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3H-furan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8553 85.53%
Caco-2 - 0.8852 88.52%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8182 81.82%
OATP2B1 inhibitior - 0.8690 86.90%
OATP1B1 inhibitior + 0.8732 87.32%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8037 80.37%
BSEP inhibitior + 0.5561 55.61%
P-glycoprotein inhibitior + 0.6731 67.31%
P-glycoprotein substrate + 0.6310 63.10%
CYP3A4 substrate + 0.7344 73.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8882 88.82%
CYP3A4 inhibition - 0.8966 89.66%
CYP2C9 inhibition - 0.9207 92.07%
CYP2C19 inhibition - 0.9421 94.21%
CYP2D6 inhibition - 0.9475 94.75%
CYP1A2 inhibition - 0.9229 92.29%
CYP2C8 inhibition + 0.4447 44.47%
CYP inhibitory promiscuity - 0.9106 91.06%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6203 62.03%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9259 92.59%
Skin irritation + 0.5060 50.60%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.5593 55.93%
Human Ether-a-go-go-Related Gene inhibition + 0.8132 81.32%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5816 58.16%
skin sensitisation - 0.9276 92.76%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7861 78.61%
Acute Oral Toxicity (c) I 0.8014 80.14%
Estrogen receptor binding + 0.7773 77.73%
Androgen receptor binding + 0.7737 77.37%
Thyroid receptor binding - 0.6995 69.95%
Glucocorticoid receptor binding + 0.5952 59.52%
Aromatase binding + 0.6960 69.60%
PPAR gamma + 0.6501 65.01%
Honey bee toxicity - 0.6148 61.48%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9539 95.39%

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 97.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.37% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.80% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.07% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.62% 100.00%
CHEMBL220 P22303 Acetylcholinesterase 93.11% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.71% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.36% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.99% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.60% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.92% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.50% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.08% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.88% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.99% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.42% 92.50%
CHEMBL1871 P10275 Androgen Receptor 80.06% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.00% 99.23%

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.
Digitalis lanata

Cross-Links

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PubChem 163041715
LOTUS LTS0003304
wikiData Q104667930