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17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,16-dihydroxy-4,4,9,13,14,17-hexamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-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 51963a40-fb83-4480-81b5-bc82200e77f4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,16-dihydroxy-4,4,9,13,14,17-hexamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one
SMILES (Canonical) CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4(C)C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C
SMILES (Isomeric) CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4(C)C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C
InChI InChI=1S/C37H60O12/c1-31(2,46)13-12-23(40)37(9,47)36(8)25(42)15-33(5)22-11-10-18-19(35(22,7)24(41)16-34(33,36)6)14-20(39)29(32(18,3)4)49-30-28(45)27(44)26(43)21(17-38)48-30/h10,19-22,25-30,38-39,42-47H,11-17H2,1-9H3
InChI Key ABGHAEQSDFKJNU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H60O12
Molecular Weight 696.90 g/mol
Exact Mass 696.40847734 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.16
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,16-dihydroxy-4,4,9,13,14,17-hexamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8868 88.68%
Caco-2 - 0.8509 85.09%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8704 87.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8202 82.02%
OATP1B3 inhibitior + 0.8029 80.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5600 56.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.7351 73.51%
P-glycoprotein substrate - 0.5110 51.10%
CYP3A4 substrate + 0.7036 70.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.7708 77.08%
CYP2C9 inhibition - 0.7891 78.91%
CYP2C19 inhibition - 0.9175 91.75%
CYP2D6 inhibition - 0.9430 94.30%
CYP1A2 inhibition - 0.8441 84.41%
CYP2C8 inhibition + 0.6396 63.96%
CYP inhibitory promiscuity - 0.9293 92.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6868 68.68%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9151 91.51%
Skin irritation + 0.5434 54.34%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6966 69.66%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6806 68.06%
skin sensitisation - 0.9183 91.83%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6586 65.86%
Acute Oral Toxicity (c) III 0.6943 69.43%
Estrogen receptor binding + 0.7108 71.08%
Androgen receptor binding + 0.7572 75.72%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7329 73.29%
Aromatase binding + 0.6856 68.56%
PPAR gamma + 0.6803 68.03%
Honey bee toxicity - 0.7295 72.95%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9750 97.50%

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 99.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.58% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.32% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.01% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.66% 96.61%
CHEMBL2581 P07339 Cathepsin D 93.25% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 92.35% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.51% 85.14%
CHEMBL4208 P20618 Proteasome component C5 91.50% 90.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.49% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.46% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 88.80% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.97% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.58% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.62% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.41% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.74% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.65% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.10% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 82.12% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.86% 89.34%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.03% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.00% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.89% 97.36%

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.
Hintonia latiflora

Cross-Links

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PubChem 14630604
LOTUS LTS0069365
wikiData Q104908597