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(1R,3S,7R,8R,10R,11S,12S,14R,15R,18R)-7-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-8,12,18-trihydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-en-13-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 793c85ea-be78-40c1-9f73-eda5875ab361
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (1R,3S,7R,8R,10R,11S,12S,14R,15R,18R)-7-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-8,12,18-trihydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-en-13-one
SMILES (Canonical) CC1CC(C(C(O1)OC2C=C3CC4C5(O4)C(C3(CC2O)C)C(C(=O)C6(C5(CCC6C7=CC(=O)OC7)O)C)O)O)O
SMILES (Isomeric) C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@@H]2C=C3C[C@H]4[C@]5(O4)[C@@H]([C@]3(C[C@H]2O)C)[C@@H](C(=O)[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O)O
InChI InChI=1S/C29H38O11/c1-12-6-16(30)21(33)25(38-12)39-18-8-14-9-19-29(40-19)23(26(14,2)10-17(18)31)22(34)24(35)27(3)15(4-5-28(27,29)36)13-7-20(32)37-11-13/h7-8,12,15-19,21-23,25,30-31,33-34,36H,4-6,9-11H2,1-3H3/t12-,15-,16+,17-,18-,19+,21-,22+,23-,25+,26+,27+,28-,29+/m1/s1
InChI Key DVNYMFKCXGZDIQ-KJTNOVCZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O11
Molecular Weight 562.60 g/mol
Exact Mass 562.24141202 g/mol
Topological Polar Surface Area (TPSA) 176.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -0.34
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3S,7R,8R,10R,11S,12S,14R,15R,18R)-7-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-8,12,18-trihydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-en-13-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9621 96.21%
Caco-2 - 0.8426 84.26%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8502 85.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8695 86.95%
OATP1B3 inhibitior + 0.9518 95.18%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7542 75.42%
P-glycoprotein inhibitior + 0.5949 59.49%
P-glycoprotein substrate + 0.7400 74.00%
CYP3A4 substrate + 0.7203 72.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8934 89.34%
CYP3A4 inhibition - 0.7331 73.31%
CYP2C9 inhibition - 0.7820 78.20%
CYP2C19 inhibition - 0.8857 88.57%
CYP2D6 inhibition - 0.9365 93.65%
CYP1A2 inhibition - 0.8383 83.83%
CYP2C8 inhibition + 0.4918 49.18%
CYP inhibitory promiscuity - 0.9553 95.53%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4971 49.71%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9334 93.34%
Skin irritation - 0.5198 51.98%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4335 43.35%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5538 55.38%
skin sensitisation - 0.8873 88.73%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5816 58.16%
Acute Oral Toxicity (c) I 0.6828 68.28%
Estrogen receptor binding + 0.7524 75.24%
Androgen receptor binding + 0.7530 75.30%
Thyroid receptor binding - 0.5345 53.45%
Glucocorticoid receptor binding + 0.7565 75.65%
Aromatase binding + 0.7210 72.10%
PPAR gamma + 0.5656 56.56%
Honey bee toxicity - 0.6632 66.32%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9884 98.84%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.91% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.69% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.21% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.15% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.08% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.05% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.76% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.64% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.83% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.93% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.87% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.79% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 85.40% 92.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.84% 97.33%
CHEMBL1902 P62942 FK506-binding protein 1A 83.96% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.85% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.80% 94.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.51% 92.86%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.39% 86.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.23% 97.28%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.15% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.05% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 81.02% 94.75%
CHEMBL234 P35462 Dopamine D3 receptor 80.01% 90.48%

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.
Anodendron affine

Cross-Links

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PubChem 101634650
LOTUS LTS0180528
wikiData Q104990239