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3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-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 83be7669-5980-4d87-bc94-1334cdd10e37
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4CCC5(C6C(C(C7(C(CCC7(C6(CC=C5C4)O)O)C(C)O)C)O)O)C)C)C)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4CCC5(C6C(C(C7(C(CCC7(C6(CC=C5C4)O)O)C(C)O)C)O)O)C)C)C)O)OC)O
InChI InChI=1S/C41H68O16/c1-18(42)24-11-14-41(49)39(24,6)36(47)31(46)35-38(5)12-10-23(15-22(38)9-13-40(35,41)48)55-27-16-25(43)32(20(3)52-27)56-28-17-26(50-7)33(21(4)53-28)57-37-30(45)34(51-8)29(44)19(2)54-37/h9,18-21,23-37,42-49H,10-17H2,1-8H3
InChI Key ZLCOUTDCLMMRAX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H68O16
Molecular Weight 817.00 g/mol
Exact Mass 816.45073608 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP -0.50
Atomic LogP (AlogP) 0.40
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8695 86.95%
Caco-2 - 0.8852 88.52%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6100 61.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8765 87.65%
OATP1B3 inhibitior + 0.9121 91.21%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.8984 89.84%
P-glycoprotein inhibitior + 0.7311 73.11%
P-glycoprotein substrate + 0.7669 76.69%
CYP3A4 substrate + 0.7111 71.11%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.9447 94.47%
CYP2C9 inhibition - 0.9061 90.61%
CYP2C19 inhibition - 0.9022 90.22%
CYP2D6 inhibition - 0.9344 93.44%
CYP1A2 inhibition - 0.8625 86.25%
CYP2C8 inhibition + 0.5254 52.54%
CYP inhibitory promiscuity - 0.9467 94.67%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5531 55.31%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9140 91.40%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9253 92.53%
Ames mutagenesis - 0.5824 58.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7883 78.83%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6092 60.92%
skin sensitisation - 0.8607 86.07%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9277 92.77%
Acute Oral Toxicity (c) II 0.3319 33.19%
Estrogen receptor binding + 0.8114 81.14%
Androgen receptor binding + 0.7516 75.16%
Thyroid receptor binding - 0.5436 54.36%
Glucocorticoid receptor binding + 0.6723 67.23%
Aromatase binding + 0.6405 64.05%
PPAR gamma + 0.7766 77.66%
Honey bee toxicity - 0.6374 63.74%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9216 92.16%

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 98.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.94% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.69% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.37% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.02% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 91.55% 95.93%
CHEMBL4072 P07858 Cathepsin B 90.35% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.79% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.62% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.15% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.07% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.45% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.70% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.67% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.45% 86.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.25% 92.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.31% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.23% 94.45%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.85% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.73% 95.56%
CHEMBL4208 P20618 Proteasome component C5 81.72% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.10% 97.14%

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 73816092
LOTUS LTS0014747
wikiData Q105378842