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2-[[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[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 2334368c-45bd-4a51-a7b7-417ef344ed1c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26?,27+,28?,29?,30?,31?,32+,33+,34-/m0/s1
InChI Key OHZYISZWOVEBCJ-BEZDYUAISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H56O8
Molecular Weight 592.80 g/mol
Exact Mass 592.39751874 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[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 + 0.8583 85.83%
Caco-2 - 0.8194 81.94%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7685 76.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8030 80.30%
OATP1B3 inhibitior + 0.7988 79.88%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6292 62.92%
BSEP inhibitior - 0.6060 60.60%
P-glycoprotein inhibitior + 0.6179 61.79%
P-glycoprotein substrate - 0.6271 62.71%
CYP3A4 substrate + 0.6930 69.30%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8411 84.11%
CYP3A4 inhibition - 0.8787 87.87%
CYP2C9 inhibition - 0.8185 81.85%
CYP2C19 inhibition - 0.8940 89.40%
CYP2D6 inhibition - 0.9311 93.11%
CYP1A2 inhibition - 0.8364 83.64%
CYP2C8 inhibition + 0.4760 47.60%
CYP inhibitory promiscuity - 0.8900 89.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6898 68.98%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9350 93.50%
Skin irritation - 0.5343 53.43%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8081 80.81%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7618 76.18%
skin sensitisation - 0.9008 90.08%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8609 86.09%
Acute Oral Toxicity (c) III 0.5798 57.98%
Estrogen receptor binding + 0.7189 71.89%
Androgen receptor binding + 0.6962 69.62%
Thyroid receptor binding + 0.5137 51.37%
Glucocorticoid receptor binding + 0.6033 60.33%
Aromatase binding + 0.6140 61.40%
PPAR gamma + 0.6199 61.99%
Honey bee toxicity - 0.7602 76.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9498 94.98%

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 98.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.25% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.16% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.87% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.62% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.60% 95.93%
CHEMBL2581 P07339 Cathepsin D 93.00% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.16% 95.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.91% 94.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.23% 96.21%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.36% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.88% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.85% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.39% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.14% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.52% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.78% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.54% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.04% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.63% 93.56%

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.
There are no matching plants.

Cross-Links

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PubChem 139584558
LOTUS LTS0222598
wikiData Q77371463