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2-[[10,13-dimethyl-16-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-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 b6551799-8c7f-4113-ae5d-850bf06768cd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[[10,13-dimethyl-16-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CCC(NC1)C(C)C2CC3C4CC=C5CC(CCC5(C4CCC3(C2)C)C)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CC1CCC(NC1)C(C)C2CC3C4CC=C5CC(CCC5(C4CCC3(C2)C)C)OC6C(C(C(C(O6)CO)O)O)O
InChI InChI=1S/C33H55NO6/c1-18-5-8-26(34-16-18)19(2)20-13-25-23-7-6-21-14-22(39-31-30(38)29(37)28(36)27(17-35)40-31)9-12-33(21,4)24(23)10-11-32(25,3)15-20/h6,18-20,22-31,34-38H,5,7-17H2,1-4H3
InChI Key PDSOCDASQWSQKA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H55NO6
Molecular Weight 561.80 g/mol
Exact Mass 561.40293847 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 3.77
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[10,13-dimethyl-16-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-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 + 0.7017 70.17%
Caco-2 - 0.8537 85.37%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4877 48.77%
OATP2B1 inhibitior - 0.5736 57.36%
OATP1B1 inhibitior + 0.8683 86.83%
OATP1B3 inhibitior + 0.9131 91.31%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.8072 80.72%
P-glycoprotein inhibitior + 0.5853 58.53%
P-glycoprotein substrate + 0.5691 56.91%
CYP3A4 substrate + 0.7143 71.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7713 77.13%
CYP3A4 inhibition - 0.9731 97.31%
CYP2C9 inhibition - 0.9259 92.59%
CYP2C19 inhibition - 0.9177 91.77%
CYP2D6 inhibition - 0.9236 92.36%
CYP1A2 inhibition - 0.9171 91.71%
CYP2C8 inhibition + 0.7057 70.57%
CYP inhibitory promiscuity - 0.9329 93.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5129 51.29%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9443 94.43%
Skin irritation - 0.6469 64.69%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.8370 83.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7624 76.24%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.8228 82.28%
skin sensitisation - 0.8585 85.85%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7646 76.46%
Acute Oral Toxicity (c) III 0.6951 69.51%
Estrogen receptor binding + 0.6786 67.86%
Androgen receptor binding + 0.6872 68.72%
Thyroid receptor binding - 0.5649 56.49%
Glucocorticoid receptor binding + 0.5749 57.49%
Aromatase binding + 0.6045 60.45%
PPAR gamma + 0.5278 52.78%
Honey bee toxicity - 0.7051 70.51%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.6826 68.26%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.37% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.74% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.84% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.50% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.61% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.53% 89.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.93% 85.14%
CHEMBL237 P41145 Kappa opioid receptor 93.13% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.76% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.40% 94.75%
CHEMBL4581 P52732 Kinesin-like protein 1 88.86% 93.18%
CHEMBL2996 Q05655 Protein kinase C delta 87.34% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.00% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.97% 94.00%
CHEMBL2581 P07339 Cathepsin D 83.68% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.82% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.13% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 81.18% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.56% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.23% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.17% 86.92%

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.
Veratrum taliense

Cross-Links

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PubChem 163043854
LOTUS LTS0064549
wikiData Q105206752