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2-[[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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 e786257c-5046-49bf-8c1d-d196112cc945
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C
SMILES (Isomeric) CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C
InChI InChI=1S/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-8,10,19-23,25-32,35-38H,9,11-18H2,1-6H3
InChI Key STMQUYFZHIRRTE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O6
Molecular Weight 560.80 g/mol
Exact Mass 560.40768950 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.23
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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 + 0.8281 82.81%
Caco-2 - 0.7943 79.43%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7990 79.90%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.8446 84.46%
OATP1B3 inhibitior - 0.2615 26.15%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.4612 46.12%
P-glycoprotein inhibitior + 0.6262 62.62%
P-glycoprotein substrate - 0.6952 69.52%
CYP3A4 substrate + 0.6864 68.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8283 82.83%
CYP3A4 inhibition - 0.9083 90.83%
CYP2C9 inhibition - 0.8048 80.48%
CYP2C19 inhibition - 0.8811 88.11%
CYP2D6 inhibition - 0.9322 93.22%
CYP1A2 inhibition - 0.7903 79.03%
CYP2C8 inhibition - 0.6070 60.70%
CYP inhibitory promiscuity - 0.8239 82.39%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6936 69.36%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9429 94.29%
Skin irritation - 0.5857 58.57%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8446 84.46%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6384 63.84%
skin sensitisation - 0.9027 90.27%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.6774 67.74%
Acute Oral Toxicity (c) III 0.6709 67.09%
Estrogen receptor binding + 0.6901 69.01%
Androgen receptor binding + 0.5766 57.66%
Thyroid receptor binding - 0.5260 52.60%
Glucocorticoid receptor binding + 0.6101 61.01%
Aromatase binding + 0.5256 52.56%
PPAR gamma + 0.5759 57.59%
Honey bee toxicity - 0.7315 73.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9661 96.61%

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 98.89% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.85% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.47% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.17% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.09% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.02% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.84% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.81% 94.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.00% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.21% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.47% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.58% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.37% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.03% 97.14%
CHEMBL2581 P07339 Cathepsin D 81.95% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.40% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.35% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 80.74% 98.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.61% 89.00%

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 162958713
LOTUS LTS0064379
wikiData Q105260409