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3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,5,8,15,16-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 a4888628-51c4-43fe-8a2f-40d7b40776e3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
IUPAC Name 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,5,8,15,16-pentol
SMILES (Canonical) CC(CCCC(C)C1C(C(C2C1(CCC3C2(CCC4(C3(CCC(C4O)OC5C(C(C(CO5)O)O)OC)C)O)O)C)O)O)CO
SMILES (Isomeric) CC(CCCC(C)C1C(C(C2C1(CCC3C2(CCC4(C3(CCC(C4O)OC5C(C(C(CO5)O)O)OC)C)O)O)C)O)O)CO
InChI InChI=1S/C33H58O11/c1-17(15-34)7-6-8-18(2)22-24(37)25(38)27-30(22,3)11-10-21-31(4)12-9-20(28(39)33(31,41)14-13-32(21,27)40)44-29-26(42-5)23(36)19(35)16-43-29/h17-29,34-41H,6-16H2,1-5H3
InChI Key SFKLBZDYZMNXCK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H58O11
Molecular Weight 630.80 g/mol
Exact Mass 630.39791266 g/mol
Topological Polar Surface Area (TPSA) 190.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.70
H-Bond Acceptor 11
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-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,5,8,15,16-pentol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5379 53.79%
Caco-2 - 0.8500 85.00%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5657 56.57%
OATP2B1 inhibitior - 0.5843 58.43%
OATP1B1 inhibitior + 0.8725 87.25%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.7998 79.98%
P-glycoprotein inhibitior + 0.6550 65.50%
P-glycoprotein substrate + 0.6405 64.05%
CYP3A4 substrate + 0.7267 72.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.9424 94.24%
CYP2C9 inhibition - 0.8885 88.85%
CYP2C19 inhibition - 0.8548 85.48%
CYP2D6 inhibition - 0.9604 96.04%
CYP1A2 inhibition - 0.8781 87.81%
CYP2C8 inhibition + 0.5076 50.76%
CYP inhibitory promiscuity - 0.9677 96.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7213 72.13%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9208 92.08%
Skin irritation - 0.6987 69.87%
Skin corrosion - 0.9552 95.52%
Ames mutagenesis - 0.5678 56.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7177 71.77%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7172 71.72%
skin sensitisation - 0.9362 93.62%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8824 88.24%
Acute Oral Toxicity (c) I 0.5595 55.95%
Estrogen receptor binding + 0.6623 66.23%
Androgen receptor binding + 0.7171 71.71%
Thyroid receptor binding - 0.5656 56.56%
Glucocorticoid receptor binding - 0.5105 51.05%
Aromatase binding + 0.6555 65.55%
PPAR gamma + 0.5779 57.79%
Honey bee toxicity - 0.7405 74.05%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.4010 40.10%

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 98.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.42% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.81% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 95.70% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 94.27% 95.93%
CHEMBL2581 P07339 Cathepsin D 94.20% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 93.90% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.86% 97.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.34% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.08% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.24% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.18% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.61% 100.00%
CHEMBL1871 P10275 Androgen Receptor 87.27% 96.43%
CHEMBL204 P00734 Thrombin 85.73% 96.01%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.11% 97.14%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.79% 92.78%
CHEMBL1914 P06276 Butyrylcholinesterase 84.44% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.81% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 82.60% 97.79%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.36% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.63% 94.75%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.02% 97.28%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.96% 95.83%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.81% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.43% 92.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.42% 100.00%

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 74410576
LOTUS LTS0250905
wikiData Q105251811