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[(2R,3S,4S,9R,10R,13R,14R,17R)-2-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]ethyl]-4-sulfooxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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 451a25d7-73a6-493d-a7d4-9f7de6c3efad
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [(2R,3S,4S,9R,10R,13R,14R,17R)-2-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]ethyl]-4-sulfooxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H46O8S/c1-15(2)13-24-25(36-24)16(3)19-9-10-20-18-7-8-22-26(37-38(32,33)34)27(35-17(4)30)23(31)14-29(22,6)21(18)11-12-28(19,20)5/h7,15-16,19-27,31H,8-14H2,1-6H3,(H,32,33,34)/t16-,19+,20-,21-,22?,23+,24-,25-,26-,27-,28+,29+/m0/s1
InChI Key OOLOCSRCMHEJKI-NKMBNOJOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O8S
Molecular Weight 554.70 g/mol
Exact Mass 554.29133959 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.72
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,9R,10R,13R,14R,17R)-2-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]ethyl]-4-sulfooxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9617 96.17%
Caco-2 - 0.7738 77.38%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4002 40.02%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8536 85.36%
OATP1B3 inhibitior + 0.9215 92.15%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7306 73.06%
P-glycoprotein inhibitior + 0.6717 67.17%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6999 69.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8497 84.97%
CYP3A4 inhibition - 0.8117 81.17%
CYP2C9 inhibition - 0.7499 74.99%
CYP2C19 inhibition - 0.7249 72.49%
CYP2D6 inhibition - 0.8671 86.71%
CYP1A2 inhibition - 0.7323 73.23%
CYP2C8 inhibition - 0.6589 65.89%
CYP inhibitory promiscuity - 0.8252 82.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.5767 57.67%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.9377 93.77%
Skin irritation - 0.7304 73.04%
Skin corrosion - 0.8819 88.19%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4472 44.72%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6045 60.45%
skin sensitisation - 0.8141 81.41%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6231 62.31%
Acute Oral Toxicity (c) III 0.5631 56.31%
Estrogen receptor binding + 0.7185 71.85%
Androgen receptor binding + 0.5741 57.41%
Thyroid receptor binding - 0.5992 59.92%
Glucocorticoid receptor binding + 0.6759 67.59%
Aromatase binding + 0.5648 56.48%
PPAR gamma + 0.5604 56.04%
Honey bee toxicity - 0.7024 70.24%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5443 54.43%
Fish aquatic toxicity + 0.9972 99.72%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.92% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.96% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.75% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.59% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.98% 96.38%
CHEMBL2581 P07339 Cathepsin D 92.48% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.64% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.57% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.24% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 90.35% 95.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.37% 85.31%
CHEMBL221 P23219 Cyclooxygenase-1 88.21% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.73% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.35% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.25% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.67% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.47% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.80% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 85.76% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.55% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.36% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 85.34% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.23% 91.19%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.71% 85.30%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.70% 97.21%
CHEMBL237 P41145 Kappa opioid receptor 82.83% 98.10%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.53% 96.61%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.11% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.09% 95.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.17% 89.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.92% 96.00%

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 10793283
LOTUS LTS0063817
wikiData Q105195459