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[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

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 4d4d49a3-c626-4825-aca4-7d6781ec88c4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name [(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES (Canonical) CC12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5=C)C)CC=C6C3(C(=O)CC(C6)OS(=O)(=O)O)C
SMILES (Isomeric) C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H]4CO[C@@]5(C[C@H]4OC(=O)C5=C)C)CC=C6[C@@]3(C(=O)C[C@@H](C6)OS(=O)(=O)O)C
InChI InChI=1S/C28H38O8S/c1-15-25(30)35-23-13-27(15,3)34-14-19(23)21-8-7-20-18-6-5-16-11-17(36-37(31,32)33)12-24(29)28(16,4)22(18)9-10-26(20,21)2/h5,17-23H,1,6-14H2,2-4H3,(H,31,32,33)/t17-,18+,19+,20+,21-,22+,23-,26+,27-,28+/m1/s1
InChI Key ZDDUGPCPYQIMSQ-IDAIKQNVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H38O8S
Molecular Weight 534.70 g/mol
Exact Mass 534.22873934 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.21
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9566 95.66%
Caco-2 - 0.7763 77.63%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5001 50.01%
OATP2B1 inhibitior - 0.5711 57.11%
OATP1B1 inhibitior + 0.8912 89.12%
OATP1B3 inhibitior + 0.9164 91.64%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8854 88.54%
P-glycoprotein inhibitior + 0.6864 68.64%
P-glycoprotein substrate - 0.5576 55.76%
CYP3A4 substrate + 0.7331 73.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8756 87.56%
CYP3A4 inhibition - 0.8441 84.41%
CYP2C9 inhibition - 0.7617 76.17%
CYP2C19 inhibition - 0.7339 73.39%
CYP2D6 inhibition - 0.8647 86.47%
CYP1A2 inhibition - 0.7391 73.91%
CYP2C8 inhibition + 0.5961 59.61%
CYP inhibitory promiscuity - 0.7959 79.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5620 56.20%
Eye corrosion - 0.9765 97.65%
Eye irritation - 0.9329 93.29%
Skin irritation - 0.7483 74.83%
Skin corrosion - 0.9074 90.74%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4118 41.18%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.6948 69.48%
skin sensitisation - 0.8401 84.01%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.4866 48.66%
Acute Oral Toxicity (c) III 0.5543 55.43%
Estrogen receptor binding + 0.8115 81.15%
Androgen receptor binding + 0.7637 76.37%
Thyroid receptor binding - 0.5175 51.75%
Glucocorticoid receptor binding + 0.8280 82.80%
Aromatase binding + 0.7293 72.93%
PPAR gamma + 0.5922 59.22%
Honey bee toxicity - 0.6723 67.23%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6750 67.50%
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
CHEMBL1937 Q92769 Histone deacetylase 2 95.36% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.44% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.32% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.53% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.33% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.31% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.31% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.88% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 87.52% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.42% 96.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.98% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.24% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.67% 82.69%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.89% 95.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.00% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.76% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.83% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.56% 96.95%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.39% 98.46%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.71% 94.45%
CHEMBL2581 P07339 Cathepsin D 80.53% 98.95%

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.
Datura metel

Cross-Links

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PubChem 14428172
LOTUS LTS0194326
wikiData Q105372099