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[17-acetyl-3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-methoxy-4-methyloxolane-2-carboxylate

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 aac1fd90-d6b8-439e-a939-274579f9f16b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-methoxy-4-methyloxolane-2-carboxylate
SMILES (Canonical) CC1CC(OC1)(C(=O)OC2CC3C4CC=C5CC(CCC5(C4CCC3(C2C(=O)C)C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)OC
SMILES (Isomeric) CC1CC(OC1)(C(=O)OC2CC3C4CC=C5CC(CCC5(C4CCC3(C2C(=O)C)C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)OC
InChI InChI=1S/C46H72O19/c1-19-16-46(57-7,58-18-19)43(56)63-28-15-27-25-9-8-23-14-24(10-12-44(23,5)26(25)11-13-45(27,6)30(28)20(2)48)61-42-39(65-41-36(54)34(52)32(50)22(4)60-41)37(55)38(29(17-47)62-42)64-40-35(53)33(51)31(49)21(3)59-40/h8,19,21-22,24-42,47,49-55H,9-18H2,1-7H3
InChI Key DHHHINNFLMEBAG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72O19
Molecular Weight 929.10 g/mol
Exact Mass 928.46678006 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.04
H-Bond Acceptor 19
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-acetyl-3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-methoxy-4-methyloxolane-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7129 71.29%
Caco-2 - 0.8824 88.24%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8382 83.82%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8795 87.95%
OATP1B3 inhibitior + 0.9421 94.21%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5771 57.71%
BSEP inhibitior + 0.9426 94.26%
P-glycoprotein inhibitior + 0.7484 74.84%
P-glycoprotein substrate + 0.6403 64.03%
CYP3A4 substrate + 0.7570 75.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8833 88.33%
CYP3A4 inhibition - 0.9025 90.25%
CYP2C9 inhibition - 0.9343 93.43%
CYP2C19 inhibition - 0.9210 92.10%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.8817 88.17%
CYP2C8 inhibition + 0.7598 75.98%
CYP inhibitory promiscuity - 0.9259 92.59%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4827 48.27%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.5188 51.88%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.8437 84.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7357 73.57%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.9161 91.61%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8511 85.11%
Acute Oral Toxicity (c) III 0.4536 45.36%
Estrogen receptor binding + 0.8579 85.79%
Androgen receptor binding + 0.7222 72.22%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7457 74.57%
Aromatase binding + 0.6498 64.98%
PPAR gamma + 0.8132 81.32%
Honey bee toxicity - 0.6147 61.47%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9405 94.05%

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 99.18% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.12% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.97% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 93.47% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.23% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.01% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.88% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.67% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.19% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.13% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 89.79% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.47% 86.33%
CHEMBL2581 P07339 Cathepsin D 88.34% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.61% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.13% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.29% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.17% 97.33%
CHEMBL340 P08684 Cytochrome P450 3A4 82.57% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.40% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.02% 95.50%
CHEMBL204 P00734 Thrombin 81.73% 96.01%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.43% 94.33%

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.
Solanum abutiloides

Cross-Links

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PubChem 162943908
LOTUS LTS0162907
wikiData Q104980086