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2-[1-(2,13-Dihydroxy-6,10-dimethyl-11-oxo-5-pentacyclo[7.7.0.01,14.02,6.010,14]hexadecanyl)-1-hydroxyethyl]-4-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one

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 4d1aaa10-b810-43e3-9ce8-cf25761cd15d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[1-(2,13-dihydroxy-6,10-dimethyl-11-oxo-5-pentacyclo[7.7.0.01,14.02,6.010,14]hexadecanyl)-1-hydroxyethyl]-4-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
SMILES (Canonical) CC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(CCC4C35CCC56C4(C(=O)CC6O)C)C)O)O)COC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(CCC4C35CCC56C4(C(=O)CC6O)C)C)O)O)COC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C33H48O12/c1-15-11-22(45-26(40)16(15)14-43-27-25(39)24(38)23(37)17(13-34)44-27)30(4,41)18-6-8-33(42)28(18,2)7-5-19-29(3)20(35)12-21(36)32(29)10-9-31(19,32)33/h17-19,21-25,27,34,36-39,41-42H,5-14H2,1-4H3
InChI Key HRINGJZBAVMAQA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H48O12
Molecular Weight 636.70 g/mol
Exact Mass 636.31457696 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -0.14
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[1-(2,13-Dihydroxy-6,10-dimethyl-11-oxo-5-pentacyclo[7.7.0.01,14.02,6.010,14]hexadecanyl)-1-hydroxyethyl]-4-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7041 70.41%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7522 75.22%
OATP2B1 inhibitior - 0.5829 58.29%
OATP1B1 inhibitior + 0.8488 84.88%
OATP1B3 inhibitior + 0.9079 90.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6048 60.48%
BSEP inhibitior + 0.7290 72.90%
P-glycoprotein inhibitior + 0.6922 69.22%
P-glycoprotein substrate + 0.5080 50.80%
CYP3A4 substrate + 0.7301 73.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8985 89.85%
CYP3A4 inhibition - 0.8786 87.86%
CYP2C9 inhibition - 0.8501 85.01%
CYP2C19 inhibition - 0.8896 88.96%
CYP2D6 inhibition - 0.9466 94.66%
CYP1A2 inhibition - 0.8880 88.80%
CYP2C8 inhibition + 0.5597 55.97%
CYP inhibitory promiscuity - 0.9674 96.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6377 63.77%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9225 92.25%
Skin irritation - 0.5384 53.84%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6891 68.91%
Human Ether-a-go-go-Related Gene inhibition + 0.6890 68.90%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6572 65.72%
skin sensitisation - 0.9140 91.40%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.7203 72.03%
Acute Oral Toxicity (c) I 0.4841 48.41%
Estrogen receptor binding + 0.7321 73.21%
Androgen receptor binding + 0.7665 76.65%
Thyroid receptor binding - 0.5846 58.46%
Glucocorticoid receptor binding + 0.6565 65.65%
Aromatase binding + 0.7074 70.74%
PPAR gamma + 0.6279 62.79%
Honey bee toxicity - 0.7498 74.98%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9506 95.06%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.26% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 93.47% 94.75%
CHEMBL2581 P07339 Cathepsin D 92.58% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.49% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.46% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.82% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.57% 90.08%
CHEMBL3524 P56524 Histone deacetylase 4 89.21% 92.97%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.76% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 88.73% 97.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.39% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.32% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.04% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.65% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.89% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.83% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.64% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.15% 90.93%
CHEMBL220 P22303 Acetylcholinesterase 82.89% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 82.58% 94.73%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.16% 93.04%
CHEMBL5255 O00206 Toll-like receptor 4 80.09% 92.50%

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.
Gypsophila perfoliata

Cross-Links

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PubChem 163189582
LOTUS LTS0013515
wikiData Q104247810