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6-Hydroxy-7-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-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 bb4f944e-5c3e-4a72-8cc9-9299d44de7fb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 6-hydroxy-7-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)C7=C(OC=C7)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)C7=C(OC=C7)C)C)C)OC)O
InChI InChI=1S/C40H60O13/c1-19-24(12-13-47-19)25-10-11-27-26(37(25)44)9-8-23-14-30(29(42)18-40(23,27)5)51-34-17-32(46-7)39(22(4)50-34)53-33-15-28(41)38(21(3)49-33)52-35-16-31(45-6)36(43)20(2)48-35/h8,12-13,20-22,25-36,38-39,41-43H,9-11,14-18H2,1-7H3
InChI Key MUUBBCBSCRKBGH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H60O13
Molecular Weight 748.90 g/mol
Exact Mass 748.40339196 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 4.07
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-Hydroxy-7-[5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9937 99.37%
Caco-2 - 0.8711 87.11%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7908 79.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8592 85.92%
OATP1B3 inhibitior + 0.9255 92.55%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9289 92.89%
P-glycoprotein inhibitior + 0.7504 75.04%
P-glycoprotein substrate + 0.7257 72.57%
CYP3A4 substrate + 0.7417 74.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8333 83.33%
CYP3A4 inhibition - 0.6700 67.00%
CYP2C9 inhibition - 0.8602 86.02%
CYP2C19 inhibition - 0.8993 89.93%
CYP2D6 inhibition - 0.9275 92.75%
CYP1A2 inhibition - 0.7587 75.87%
CYP2C8 inhibition + 0.6467 64.67%
CYP inhibitory promiscuity - 0.8623 86.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4292 42.92%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9182 91.82%
Skin irritation - 0.6217 62.17%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6840 68.40%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5323 53.23%
skin sensitisation - 0.8612 86.12%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5815 58.15%
Acute Oral Toxicity (c) I 0.4793 47.93%
Estrogen receptor binding + 0.8147 81.47%
Androgen receptor binding + 0.7332 73.32%
Thyroid receptor binding - 0.5505 55.05%
Glucocorticoid receptor binding + 0.7802 78.02%
Aromatase binding + 0.6793 67.93%
PPAR gamma + 0.7361 73.61%
Honey bee toxicity - 0.6363 63.63%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9881 98.81%

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 98.60% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.02% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.69% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.10% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.70% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.02% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.04% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.50% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.32% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.50% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.21% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.05% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.36% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.83% 86.33%
CHEMBL4208 P20618 Proteasome component C5 83.20% 90.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.02% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.75% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.13% 96.77%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.02% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.01% 83.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.00% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.48% 94.45%

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
Vincetoxicum sublanceolatum

Cross-Links

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PubChem 73120310
LOTUS LTS0075894
wikiData Q105172732