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(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-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 ed4cc101-55b7-447d-a5e8-29a0cf9d2184
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H54O10/c1-16(18(3)14-34)6-7-17(2)24-26(38)27(39)29-32(24,5)11-9-23-31(4)10-8-19(12-20(31)21(35)13-33(23,29)41)43-30-28(40)25(37)22(36)15-42-30/h12,17-19,21-30,34-41H,1,6-11,13-15H2,2-5H3/t17-,18-,19+,21-,22-,23-,24+,25+,26-,27+,28-,29-,30+,31+,32-,33+/m1/s1
InChI Key LZVGJJXRXSGPRB-XHVWNEPDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54O10
Molecular Weight 610.80 g/mol
Exact Mass 610.37169792 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.02
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-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 + 0.7313 73.13%
Caco-2 - 0.8612 86.12%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6447 64.47%
OATP2B1 inhibitior - 0.5839 58.39%
OATP1B1 inhibitior + 0.8622 86.22%
OATP1B3 inhibitior + 0.8556 85.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.4653 46.53%
P-glycoprotein inhibitior + 0.6101 61.01%
P-glycoprotein substrate + 0.5636 56.36%
CYP3A4 substrate + 0.7108 71.08%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.8925 89.25%
CYP2C9 inhibition - 0.8853 88.53%
CYP2C19 inhibition - 0.8694 86.94%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.8626 86.26%
CYP2C8 inhibition + 0.6366 63.66%
CYP inhibitory promiscuity - 0.9325 93.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6916 69.16%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9316 93.16%
Skin irritation - 0.5257 52.57%
Skin corrosion - 0.9410 94.10%
Ames mutagenesis - 0.6878 68.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7750 77.50%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7071 70.71%
skin sensitisation - 0.9096 90.96%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8760 87.60%
Acute Oral Toxicity (c) III 0.4491 44.91%
Estrogen receptor binding + 0.7444 74.44%
Androgen receptor binding + 0.6873 68.73%
Thyroid receptor binding - 0.5507 55.07%
Glucocorticoid receptor binding + 0.5745 57.45%
Aromatase binding + 0.6811 68.11%
PPAR gamma + 0.6168 61.68%
Honey bee toxicity - 0.7053 70.53%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9561 95.61%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.61% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.33% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.62% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.97% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.44% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.79% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.46% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.87% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.82% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.10% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.05% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.63% 96.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.93% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.53% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.95% 95.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.66% 94.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.52% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 81.84% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 80.79% 97.79%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.74% 94.97%
CHEMBL5028 O14672 ADAM10 80.40% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.28% 94.08%

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 163027672
LOTUS LTS0264929
wikiData Q105160156