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[(3S,5R,6S,9S,10R,13R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-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 034c9aa2-216c-4eb0-9228-162c89fc845e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [(3S,5R,6S,9S,10R,13R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dihydrogen phosphate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H45O8P/c1-23(2,29)11-6-12-26(5,30)21-8-7-19-18-15-22(28)27(31)16-17(35-36(32,33)34)9-14-25(27,4)20(18)10-13-24(19,21)3/h7,15,17,20-22,28-31H,6,8-14,16H2,1-5H3,(H2,32,33,34)/t17-,20-,21-,22-,24-,25+,26-,27-/m0/s1
InChI Key UBFMELJDOQTPRP-XWTZGSRKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H45O8P
Molecular Weight 528.60 g/mol
Exact Mass 528.28520539 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 3.74
H-Bond Acceptor 6
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 [(3S,5R,6S,9S,10R,13R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-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 + 0.9669 96.69%
Caco-2 - 0.7398 73.98%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6753 67.53%
OATP2B1 inhibitior - 0.7152 71.52%
OATP1B1 inhibitior + 0.8713 87.13%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5691 56.91%
P-glycoprotein inhibitior - 0.4537 45.37%
P-glycoprotein substrate + 0.5833 58.33%
CYP3A4 substrate + 0.7058 70.58%
CYP2C9 substrate - 0.7996 79.96%
CYP2D6 substrate - 0.8321 83.21%
CYP3A4 inhibition - 0.8289 82.89%
CYP2C9 inhibition - 0.7954 79.54%
CYP2C19 inhibition - 0.7511 75.11%
CYP2D6 inhibition - 0.9107 91.07%
CYP1A2 inhibition - 0.8271 82.71%
CYP2C8 inhibition + 0.5961 59.61%
CYP inhibitory promiscuity - 0.8051 80.51%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6085 60.85%
Eye corrosion - 0.9754 97.54%
Eye irritation - 0.9462 94.62%
Skin irritation - 0.6363 63.63%
Skin corrosion - 0.8681 86.81%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6692 66.92%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5226 52.26%
skin sensitisation - 0.8017 80.17%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6689 66.89%
Acute Oral Toxicity (c) III 0.4019 40.19%
Estrogen receptor binding + 0.8124 81.24%
Androgen receptor binding + 0.7174 71.74%
Thyroid receptor binding + 0.6377 63.77%
Glucocorticoid receptor binding + 0.7432 74.32%
Aromatase binding + 0.7004 70.04%
PPAR gamma + 0.6343 63.43%
Honey bee toxicity - 0.7439 74.39%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9951 99.51%

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 99.19% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.62% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.61% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.77% 94.45%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 92.85% 94.01%
CHEMBL226 P30542 Adenosine A1 receptor 92.34% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.61% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.80% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.90% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.74% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.29% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.26% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.14% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.00% 91.03%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.97% 89.05%
CHEMBL2581 P07339 Cathepsin D 85.89% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.79% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.51% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.28% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.77% 96.90%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.23% 99.18%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.22% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 101606481
LOTUS LTS0159962
wikiData Q105269263