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[(2S,3R)-6-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] dihydrogen phosphate

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 f59c2d8c-127b-4f5a-b728-d7b9317c199b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name [(2S,3R)-6-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] dihydrogen phosphate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H45O9P/c1-15(23(36-37(33,34)35)8-9-24(2,3)31)16-7-11-27(32)18-12-20(28)19-13-21(29)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,21-23,29-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)/t15-,16+,17-,19-,21+,22-,23+,25+,26+,27+/m0/s1
InChI Key FUMILPJJVXGPIT-LAMJOLGYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H45O9P
Molecular Weight 544.60 g/mol
Exact Mass 544.28012001 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R)-6-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] dihydrogen phosphate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9688 96.88%
Caco-2 - 0.6565 65.65%
Blood Brain Barrier + 0.7638 76.38%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8174 81.74%
OATP2B1 inhibitior - 0.5714 57.14%
OATP1B1 inhibitior + 0.8669 86.69%
OATP1B3 inhibitior + 0.9172 91.72%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.4692 46.92%
P-glycoprotein substrate + 0.5991 59.91%
CYP3A4 substrate + 0.6995 69.95%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8772 87.72%
CYP3A4 inhibition - 0.7585 75.85%
CYP2C9 inhibition - 0.8059 80.59%
CYP2C19 inhibition - 0.7968 79.68%
CYP2D6 inhibition - 0.9103 91.03%
CYP1A2 inhibition - 0.8616 86.16%
CYP2C8 inhibition - 0.6407 64.07%
CYP inhibitory promiscuity - 0.8356 83.56%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6420 64.20%
Eye corrosion - 0.9765 97.65%
Eye irritation - 0.9476 94.76%
Skin irritation - 0.6308 63.08%
Skin corrosion - 0.8837 88.37%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4094 40.94%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5153 51.53%
skin sensitisation - 0.8052 80.52%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6587 65.87%
Acute Oral Toxicity (c) III 0.4674 46.74%
Estrogen receptor binding + 0.7376 73.76%
Androgen receptor binding + 0.7905 79.05%
Thyroid receptor binding + 0.5317 53.17%
Glucocorticoid receptor binding + 0.7398 73.98%
Aromatase binding + 0.7290 72.90%
PPAR gamma + 0.5551 55.51%
Honey bee toxicity - 0.7153 71.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.93% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.76% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.51% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.46% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.50% 98.95%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 92.25% 94.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.70% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.82% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.39% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.05% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.98% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.04% 97.29%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.97% 85.14%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 87.05% 94.01%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.77% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.69% 91.07%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.47% 89.34%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.43% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.85% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 84.62% 93.31%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.47% 96.77%
CHEMBL1902 P62942 FK506-binding protein 1A 82.94% 97.05%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.43% 92.86%

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 21121819
LOTUS LTS0047235
wikiData Q105001833