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3-[6-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-2-yl]-2-methyl-2H-furan-5-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 badd6402-5d5d-41ad-994f-3a0e1a0d1581
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 3-[6-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-2-yl]-2-methyl-2H-furan-5-one
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)(C)C7=CC(=O)OC7C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)(C)C7=CC(=O)OC7C)C)C)OC)O
InChI InChI=1S/C42H64O14/c1-20-27(15-33(44)50-20)41(5)13-12-26-25(40(41)46)11-10-24-14-29(28(43)19-42(24,26)6)54-34-17-31(48-8)38(22(3)52-34)56-36-18-32(49-9)39(23(4)53-36)55-35-16-30(47-7)37(45)21(2)51-35/h10,15,20-23,25-26,28-32,34-39,43,45H,11-14,16-19H2,1-9H3
InChI Key CWDHKGKLSUVPHS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O14
Molecular Weight 792.90 g/mol
Exact Mass 792.42960671 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.92
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[6-hydroxy-7-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-2-yl]-2-methyl-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9890 98.90%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8169 81.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8356 83.56%
OATP1B3 inhibitior + 0.9467 94.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9539 95.39%
P-glycoprotein inhibitior + 0.7617 76.17%
P-glycoprotein substrate + 0.6748 67.48%
CYP3A4 substrate + 0.7285 72.85%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.9031 90.31%
CYP3A4 inhibition - 0.7167 71.67%
CYP2C9 inhibition - 0.8901 89.01%
CYP2C19 inhibition - 0.9467 94.67%
CYP2D6 inhibition - 0.9569 95.69%
CYP1A2 inhibition - 0.8978 89.78%
CYP2C8 inhibition + 0.4927 49.27%
CYP inhibitory promiscuity - 0.9516 95.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.4329 43.29%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9169 91.69%
Skin irritation + 0.4893 48.93%
Skin corrosion - 0.9124 91.24%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6785 67.85%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5411 54.11%
skin sensitisation - 0.8785 87.85%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6801 68.01%
Acute Oral Toxicity (c) I 0.7002 70.02%
Estrogen receptor binding + 0.7855 78.55%
Androgen receptor binding + 0.7364 73.64%
Thyroid receptor binding - 0.5151 51.51%
Glucocorticoid receptor binding + 0.7771 77.71%
Aromatase binding + 0.6750 67.50%
PPAR gamma + 0.7667 76.67%
Honey bee toxicity - 0.6026 60.26%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9730 97.30%

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 96.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.63% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.18% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.75% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.25% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.04% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.44% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.38% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.22% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.59% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.43% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.36% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 85.84% 92.50%
CHEMBL1871 P10275 Androgen Receptor 85.61% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.34% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.62% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.56% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.60% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.88% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.57% 96.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.89% 95.71%

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.
Vincetoxicum atratum

Cross-Links

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PubChem 74410208
LOTUS LTS0129745
wikiData Q104971177