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2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,10,13-trimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-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 867439ad-59b7-40b6-b7c7-6eae1c0cf78d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,10,13-trimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H64O12/c1-19(2)15-22(43)16-20(3)24-9-10-26-23-7-8-25-21(4)28(12-14-40(25,6)27(23)11-13-39(24,26)5)49-38-36(34(47)32(45)30(18-42)51-38)52-37-35(48)33(46)31(44)29(17-41)50-37/h10,19-21,24-25,28-38,41-42,44-48H,7-9,11-18H2,1-6H3
InChI Key FUWMIZCZOAKMRR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H64O12
Molecular Weight 736.90 g/mol
Exact Mass 736.43977747 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.53
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,10,13-trimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7907 79.07%
Caco-2 - 0.8720 87.20%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8651 86.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8415 84.15%
OATP1B3 inhibitior - 0.4111 41.11%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.5721 57.21%
P-glycoprotein inhibitior + 0.7239 72.39%
P-glycoprotein substrate - 0.5301 53.01%
CYP3A4 substrate + 0.7178 71.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8664 86.64%
CYP3A4 inhibition - 0.9642 96.42%
CYP2C9 inhibition - 0.8723 87.23%
CYP2C19 inhibition - 0.9158 91.58%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.8907 89.07%
CYP2C8 inhibition + 0.5710 57.10%
CYP inhibitory promiscuity - 0.9193 91.93%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6168 61.68%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9233 92.33%
Skin irritation - 0.5922 59.22%
Skin corrosion - 0.9456 94.56%
Ames mutagenesis - 0.7791 77.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7728 77.28%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7167 71.67%
skin sensitisation - 0.9044 90.44%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8427 84.27%
Acute Oral Toxicity (c) III 0.7126 71.26%
Estrogen receptor binding + 0.8264 82.64%
Androgen receptor binding + 0.7389 73.89%
Thyroid receptor binding - 0.5880 58.80%
Glucocorticoid receptor binding + 0.5842 58.42%
Aromatase binding + 0.6356 63.56%
PPAR gamma + 0.6742 67.42%
Honey bee toxicity - 0.6446 64.46%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.9649 96.49%

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 98.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.21% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.44% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.48% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.30% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 94.27% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.73% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.39% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.52% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.22% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 85.14% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.50% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.21% 91.07%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.98% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.62% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.61% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.23% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.13% 99.17%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.88% 92.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.88% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.80% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.44% 92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73837822
LOTUS LTS0006638
wikiData Q105002108