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3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-10,13-dimethyl-17-[6-methyl-5-[2-(3,4,5-trihydroxyoxan-2-yl)oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-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 7e3b87d8-a053-4eee-8830-8dd72538e7df
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-10,13-dimethyl-17-[6-methyl-5-[2-(3,4,5-trihydroxyoxan-2-yl)oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
SMILES (Canonical) CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4=CC(CCC34C)OC5C(C(C(CO5)O)O)OC)O)O)C)O)O)CCOC6C(C(C(CO6)O)O)O
SMILES (Isomeric) CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4=CC(CCC34C)OC5C(C(C(CO5)O)O)OC)O)O)C)O)O)CCOC6C(C(C(CO6)O)O)O
InChI InChI=1S/C40H68O14/c1-19(2)21(11-14-51-36-33(48)29(44)25(42)17-52-36)8-7-20(3)28-31(46)32(47)35-39(28,5)13-10-27-38(4)12-9-22(15-23(38)24(41)16-40(27,35)49)54-37-34(50-6)30(45)26(43)18-53-37/h15,19-22,24-37,41-49H,7-14,16-18H2,1-6H3
InChI Key JUUHOFRRUNQLGZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H68O14
Molecular Weight 773.00 g/mol
Exact Mass 772.46090684 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.61
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-10,13-dimethyl-17-[6-methyl-5-[2-(3,4,5-trihydroxyoxan-2-yl)oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7907 79.07%
Caco-2 - 0.8828 88.28%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7638 76.38%
OATP2B1 inhibitior - 0.8719 87.19%
OATP1B1 inhibitior + 0.8543 85.43%
OATP1B3 inhibitior + 0.8653 86.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7490 74.90%
P-glycoprotein inhibitior + 0.7378 73.78%
P-glycoprotein substrate + 0.6499 64.99%
CYP3A4 substrate + 0.7319 73.19%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.9641 96.41%
CYP2C9 inhibition - 0.8640 86.40%
CYP2C19 inhibition - 0.8869 88.69%
CYP2D6 inhibition - 0.9336 93.36%
CYP1A2 inhibition - 0.9097 90.97%
CYP2C8 inhibition + 0.6337 63.37%
CYP inhibitory promiscuity - 0.9444 94.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5953 59.53%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9171 91.71%
Skin irritation - 0.6156 61.56%
Skin corrosion - 0.9430 94.30%
Ames mutagenesis - 0.6878 68.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7564 75.64%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6351 63.51%
skin sensitisation - 0.8806 88.06%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8894 88.94%
Acute Oral Toxicity (c) III 0.4203 42.03%
Estrogen receptor binding + 0.7910 79.10%
Androgen receptor binding + 0.6946 69.46%
Thyroid receptor binding - 0.5926 59.26%
Glucocorticoid receptor binding + 0.6073 60.73%
Aromatase binding + 0.6469 64.69%
PPAR gamma + 0.7268 72.68%
Honey bee toxicity - 0.7099 70.99%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9221 92.21%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.07% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.69% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.48% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.75% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.63% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 90.40% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.84% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.57% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.05% 91.07%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.81% 93.99%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.01% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.62% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.72% 86.33%
CHEMBL240 Q12809 HERG 83.68% 89.76%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.37% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.34% 94.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.28% 95.89%
CHEMBL5028 O14672 ADAM10 81.88% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.87% 97.28%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.37% 95.00%

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.
There are no matching plants.

Cross-Links

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PubChem 73815926
LOTUS LTS0247988
wikiData Q105135413