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6-Methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-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 aadc1b60-7438-4df8-a1b3-67bd3c92feb2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(=O)C5)C)OC6C(C(C(C(O6)C)O)O)O)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)OC
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(=O)C5)C)OC6C(C(C(C(O6)C)O)O)O)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)OC
InChI InChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)28(16-41)53-36)7-12-40(49-6)19(2)29-27(54-40)15-24-22-14-26(52-37-35(48)32(45)30(43)20(3)51-37)25-13-21(42)8-10-38(25,4)23(22)9-11-39(24,29)5/h18-20,22-37,41,43-48H,7-17H2,1-6H3
InChI Key SPXXSSPWDGTYTM-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C40H66O14
Molecular Weight 770.90 g/mol
Exact Mass 770.44525677 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.26
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-Methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5235 52.35%
Caco-2 - 0.8839 88.39%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7540 75.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8639 86.39%
OATP1B3 inhibitior + 0.9425 94.25%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5749 57.49%
P-glycoprotein inhibitior + 0.7513 75.13%
P-glycoprotein substrate + 0.5846 58.46%
CYP3A4 substrate + 0.7447 74.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.9592 95.92%
CYP2C9 inhibition - 0.9087 90.87%
CYP2C19 inhibition - 0.8900 89.00%
CYP2D6 inhibition - 0.9575 95.75%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.6362 63.62%
CYP inhibitory promiscuity - 0.9503 95.03%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6437 64.37%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9140 91.40%
Skin irritation - 0.7108 71.08%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis - 0.7278 72.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6721 67.21%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7227 72.27%
skin sensitisation - 0.9400 94.00%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8613 86.13%
Acute Oral Toxicity (c) I 0.6396 63.96%
Estrogen receptor binding + 0.7109 71.09%
Androgen receptor binding + 0.6619 66.19%
Thyroid receptor binding - 0.6593 65.93%
Glucocorticoid receptor binding + 0.5949 59.49%
Aromatase binding + 0.6593 65.93%
PPAR gamma + 0.6934 69.34%
Honey bee toxicity - 0.6022 60.22%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7766 77.66%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.07% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.42% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.80% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.54% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.08% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.48% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.02% 96.61%
CHEMBL1871 P10275 Androgen Receptor 87.88% 96.43%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.42% 92.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.27% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.86% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.58% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.20% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.02% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 83.81% 92.98%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.20% 97.33%
CHEMBL237 P41145 Kappa opioid receptor 82.95% 98.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.57% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 82.23% 94.73%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.60% 92.88%
CHEMBL3820 P35557 Hexokinase type IV 81.14% 91.96%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.67% 97.25%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.66% 92.78%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.63% 96.21%

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 torvum

Cross-Links

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PubChem 131753159
LOTUS LTS0007414
wikiData Q105257673