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6-[[14-Hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-methyloxan-4-ol

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 7f56af2e-1ee8-4270-9da0-041026f86687
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-methyloxan-4-ol
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C5CCC6(C(CCC6(C5CC=C4C3)O)C(C)O)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C5CCC6(C(CCC6(C5CC=C4C3)O)C(C)O)C)C)C)OC)O
InChI InChI=1S/C34H56O9/c1-18(35)23-11-14-34(38)25-8-7-21-15-22(9-12-32(21,4)24(25)10-13-33(23,34)5)42-28-16-26(36)31(20(3)41-28)43-29-17-27(39-6)30(37)19(2)40-29/h7,18-20,22-31,35-38H,8-17H2,1-6H3
InChI Key FCZFGBTYSWHVDC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O9
Molecular Weight 608.80 g/mol
Exact Mass 608.39243336 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.84
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[14-Hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2-methyloxan-4-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9644 96.44%
Caco-2 - 0.8424 84.24%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6571 65.71%
OATP2B1 inhibitior - 0.5830 58.30%
OATP1B1 inhibitior + 0.8848 88.48%
OATP1B3 inhibitior + 0.9203 92.03%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior + 0.6099 60.99%
P-glycoprotein inhibitior + 0.6716 67.16%
P-glycoprotein substrate + 0.7022 70.22%
CYP3A4 substrate + 0.7124 71.24%
CYP2C9 substrate - 0.7878 78.78%
CYP2D6 substrate - 0.8325 83.25%
CYP3A4 inhibition - 0.9092 90.92%
CYP2C9 inhibition - 0.9059 90.59%
CYP2C19 inhibition - 0.9067 90.67%
CYP2D6 inhibition - 0.9411 94.11%
CYP1A2 inhibition - 0.7524 75.24%
CYP2C8 inhibition + 0.4928 49.28%
CYP inhibitory promiscuity - 0.9255 92.55%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5034 50.34%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9382 93.82%
Skin irritation + 0.5384 53.84%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7045 70.45%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8597 85.97%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9043 90.43%
Acute Oral Toxicity (c) I 0.3593 35.93%
Estrogen receptor binding + 0.7329 73.29%
Androgen receptor binding + 0.7503 75.03%
Thyroid receptor binding - 0.6090 60.90%
Glucocorticoid receptor binding + 0.5902 59.02%
Aromatase binding + 0.6554 65.54%
PPAR gamma + 0.6178 61.78%
Honey bee toxicity - 0.6960 69.60%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9264 92.64%

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 98.88% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.33% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.24% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.61% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.72% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.48% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.14% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.89% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 89.12% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.83% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.68% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.45% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.82% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.75% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.75% 86.33%
CHEMBL1914 P06276 Butyrylcholinesterase 83.23% 95.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.82% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.71% 90.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.19% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.02% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.77% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.47% 91.03%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.29% 97.33%

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.
Hemidesmus indicus

Cross-Links

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PubChem 162979292
LOTUS LTS0172053
wikiData Q104919524