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3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-10,13-dimethyl-17-[6-methyl-5-propan-2-yl-7-(3,4,5-trihydroxyoxan-2-yl)oxyhept-3-en-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 aee6cbca-d3d3-4916-876b-1c49576e8de0
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-propan-2-yl-7-(3,4,5-trihydroxyoxan-2-yl)oxyhept-3-en-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(C=CC(C)C1C(C(C2C1(CCC3C2(CC(C4=CC(CCC34C)OC5C(C(C(CO5)O)O)OC)O)O)C)O)O)C(C)COC6C(C(C(CO6)O)O)O
SMILES (Isomeric) CC(C)C(C=CC(C)C1C(C(C2C1(CCC3C2(CC(C4=CC(CCC34C)OC5C(C(C(CO5)O)O)OC)O)O)C)O)O)C(C)COC6C(C(C(CO6)O)O)O
InChI InChI=1S/C41H68O14/c1-19(2)23(21(4)16-52-37-34(49)30(45)26(43)17-53-37)9-8-20(3)29-32(47)33(48)36-40(29,6)13-11-28-39(5)12-10-22(14-24(39)25(42)15-41(28,36)50)55-38-35(51-7)31(46)27(44)18-54-38/h8-9,14,19-23,25-38,42-50H,10-13,15-18H2,1-7H3
InChI Key NYUXWEPIGQEPET-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H68O14
Molecular Weight 785.00 g/mol
Exact Mass 784.46090684 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.63
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 11

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-propan-2-yl-7-(3,4,5-trihydroxyoxan-2-yl)oxyhept-3-en-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 - 0.8797 87.97%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7638 76.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8450 84.50%
OATP1B3 inhibitior + 0.8653 86.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.6560 65.60%
P-glycoprotein inhibitior + 0.7318 73.18%
P-glycoprotein substrate + 0.6577 65.77%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8419 84.19%
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 + 0.6602 66.02%
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 - 0.9153 91.53%
Skin irritation - 0.6156 61.56%
Skin corrosion - 0.9430 94.30%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7661 76.61%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5726 57.26%
skin sensitisation - 0.8806 88.06%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9056 90.56%
Acute Oral Toxicity (c) III 0.4203 42.03%
Estrogen receptor binding + 0.7995 79.95%
Androgen receptor binding + 0.6925 69.25%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6642 66.42%
Aromatase binding + 0.6294 62.94%
PPAR gamma + 0.7515 75.15%
Honey bee toxicity - 0.6800 68.00%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.96% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.66% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.48% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.96% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 92.63% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.41% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.18% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.87% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.50% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.24% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.76% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.50% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.92% 95.89%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.14% 89.44%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.00% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.48% 92.62%
CHEMBL5028 O14672 ADAM10 81.22% 97.50%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.53% 95.00%

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 73807966
LOTUS LTS0143095
wikiData Q105187706