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2-[4,5-dihydroxy-6-[[16-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 dff8da59-c195-4c95-a8db-42cd012f40a1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[4,5-dihydroxy-6-[[16-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(C6C(C)C(CCC(C)C)O)O)C)C)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(C6C(C)C(CCC(C)C)O)O)C)C)CO)O)O)O
InChI InChI=1S/C39H66O12/c1-18(2)7-10-26(41)19(3)29-27(42)16-25-23-9-8-21-15-22(11-13-38(21,5)24(23)12-14-39(25,29)6)49-37-34(47)32(45)35(28(17-40)50-37)51-36-33(46)31(44)30(43)20(4)48-36/h8,18-20,22-37,40-47H,7,9-17H2,1-6H3
InChI Key LUBDJVIINOWAOD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H66O12
Molecular Weight 726.90 g/mol
Exact Mass 726.45542754 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-dihydroxy-6-[[16-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 + 0.8256 82.56%
Caco-2 - 0.8814 88.14%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7773 77.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9018 90.18%
OATP1B3 inhibitior - 0.2330 23.30%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6928 69.28%
P-glycoprotein inhibitior + 0.6955 69.55%
P-glycoprotein substrate + 0.6433 64.33%
CYP3A4 substrate + 0.7298 72.98%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9133 91.33%
CYP2C9 inhibition - 0.8534 85.34%
CYP2C19 inhibition - 0.9260 92.60%
CYP2D6 inhibition - 0.9372 93.72%
CYP1A2 inhibition - 0.8969 89.69%
CYP2C8 inhibition + 0.6501 65.01%
CYP inhibitory promiscuity - 0.9163 91.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6139 61.39%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9206 92.06%
Skin irritation - 0.5214 52.14%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.9148 91.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7664 76.64%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9037 90.37%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9732 97.32%
Acute Oral Toxicity (c) III 0.5437 54.37%
Estrogen receptor binding + 0.8119 81.19%
Androgen receptor binding + 0.7023 70.23%
Thyroid receptor binding - 0.6057 60.57%
Glucocorticoid receptor binding - 0.5398 53.98%
Aromatase binding + 0.6296 62.96%
PPAR gamma + 0.6836 68.36%
Honey bee toxicity - 0.6650 66.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9410 94.10%

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 99.35% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 99.15% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.53% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.87% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.83% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.35% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.29% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.51% 98.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.95% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.80% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.49% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.77% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.47% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.33% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 87.59% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.67% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 85.08% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 84.82% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.65% 86.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.26% 89.05%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.10% 89.67%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.04% 97.29%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.95% 97.56%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.61% 95.58%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.56% 97.36%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.76% 90.08%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.59% 100.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.28% 94.50%

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.
Ruscus hypophyllum

Cross-Links

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PubChem 163076926
LOTUS LTS0228086
wikiData Q105157308