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17-[5-[2-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15,16-pentol

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 f73b35c4-4c10-4bde-a30a-892424ba868c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 17-[5-[2-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15,16-pentol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H62O10/c1-17(2)19(11-14-44-33-32(42)29(39)24(43-6)16-45-33)8-7-18(3)25-30(40)31(41)26-20-15-23(37)27-28(38)22(36)10-13-34(27,4)21(20)9-12-35(25,26)5/h17-33,36-42H,7-16H2,1-6H3
InChI Key NTIYFKBUVFNOIK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H62O10
Molecular Weight 642.90 g/mol
Exact Mass 642.43429817 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[5-[2-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15,16-pentol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5967 59.67%
Caco-2 - 0.8536 85.36%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6746 67.46%
OATP2B1 inhibitior - 0.7199 71.99%
OATP1B1 inhibitior + 0.8723 87.23%
OATP1B3 inhibitior + 0.9075 90.75%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8331 83.31%
P-glycoprotein inhibitior + 0.6526 65.26%
P-glycoprotein substrate + 0.5606 56.06%
CYP3A4 substrate + 0.7533 75.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8198 81.98%
CYP3A4 inhibition - 0.9483 94.83%
CYP2C9 inhibition - 0.8387 83.87%
CYP2C19 inhibition - 0.8276 82.76%
CYP2D6 inhibition - 0.9564 95.64%
CYP1A2 inhibition - 0.8820 88.20%
CYP2C8 inhibition + 0.5608 56.08%
CYP inhibitory promiscuity - 0.9659 96.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7024 70.24%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9252 92.52%
Skin irritation - 0.7276 72.76%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.6078 60.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4423 44.23%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6308 63.08%
skin sensitisation - 0.9109 91.09%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8698 86.98%
Acute Oral Toxicity (c) I 0.5078 50.78%
Estrogen receptor binding + 0.6552 65.52%
Androgen receptor binding + 0.6196 61.96%
Thyroid receptor binding - 0.6217 62.17%
Glucocorticoid receptor binding - 0.4696 46.96%
Aromatase binding + 0.6282 62.82%
PPAR gamma + 0.6090 60.90%
Honey bee toxicity - 0.5454 54.54%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7927 79.27%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.02% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.45% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.90% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.38% 90.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.36% 95.58%
CHEMBL2581 P07339 Cathepsin D 93.11% 98.95%
CHEMBL240 Q12809 HERG 92.74% 89.76%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.37% 89.05%
CHEMBL204 P00734 Thrombin 92.35% 96.01%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.05% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.60% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 90.35% 92.98%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.63% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.59% 95.89%
CHEMBL3820 P35557 Hexokinase type IV 85.52% 91.96%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.19% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.05% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 84.99% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.11% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 83.55% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.44% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.41% 94.08%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.28% 94.97%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.89% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.47% 89.62%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.39% 95.71%

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 72823154
LOTUS LTS0130403
wikiData Q105185472