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17-(7-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol

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 2ad3516b-a5f7-4ff3-95d9-b02f5d0467a7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol
SMILES (Canonical) CC(CCCC(C)C1C(C(C2C1(CCC3C2(CC=C4C3(CCC(C4O)OC5C(C(C(CO5)O)O)O)C)O)C)O)O)CO
SMILES (Isomeric) CC(CCCC(C)C1C(C(C2C1(CCC3C2(CC=C4C3(CCC(C4O)OC5C(C(C(CO5)O)O)O)C)O)C)O)O)CO
InChI InChI=1S/C32H54O10/c1-16(14-33)6-5-7-17(2)22-25(37)26(38)28-31(22,4)12-10-21-30(3)11-9-20(23(35)18(30)8-13-32(21,28)40)42-29-27(39)24(36)19(34)15-41-29/h8,16-17,19-29,33-40H,5-7,9-15H2,1-4H3
InChI Key BAPIUISJCSENCQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54O10
Molecular Weight 598.80 g/mol
Exact Mass 598.37169792 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.85
H-Bond Acceptor 10
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-(7-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7521 75.21%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6977 69.77%
OATP2B1 inhibitior - 0.5833 58.33%
OATP1B1 inhibitior + 0.8980 89.80%
OATP1B3 inhibitior + 0.8528 85.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.6716 67.16%
P-glycoprotein inhibitior + 0.5810 58.10%
P-glycoprotein substrate + 0.5920 59.20%
CYP3A4 substrate + 0.7103 71.03%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.9251 92.51%
CYP2C9 inhibition - 0.9075 90.75%
CYP2C19 inhibition - 0.8953 89.53%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.8734 87.34%
CYP2C8 inhibition + 0.5670 56.70%
CYP inhibitory promiscuity - 0.9295 92.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6752 67.52%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9331 93.31%
Skin irritation - 0.5368 53.68%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.6478 64.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6586 65.86%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7196 71.96%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9094 90.94%
Acute Oral Toxicity (c) III 0.4223 42.23%
Estrogen receptor binding + 0.7052 70.52%
Androgen receptor binding + 0.6756 67.56%
Thyroid receptor binding - 0.5709 57.09%
Glucocorticoid receptor binding + 0.5502 55.02%
Aromatase binding + 0.6506 65.06%
PPAR gamma + 0.5632 56.32%
Honey bee toxicity - 0.8318 83.18%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6555 65.55%
Fish aquatic toxicity + 0.9152 91.52%

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 98.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.02% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.07% 83.82%
CHEMBL2581 P07339 Cathepsin D 95.90% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.10% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 91.89% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.64% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.10% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.04% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 86.78% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.41% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.41% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.58% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.24% 92.78%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.01% 95.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.41% 95.83%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.26% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.99% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.07% 90.71%

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 74410578
LOTUS LTS0116938
wikiData Q104922349