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(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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 fda9dfe9-7856-4ce2-b281-d6c83c6b07bf
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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(CC3O)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)C7=C(OC=C7)C)C)C)OC)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CC[C@@H](C6=O)C7=C(OC=C7)C)C)C)OC)O
InChI InChI=1S/C39H58O13/c1-18-23(11-12-46-18)24-9-10-26-25(36(24)44)8-7-22-13-30(29(42)17-39(22,26)5)50-32-14-27(40)37(20(3)48-32)51-33-15-28(41)38(21(4)49-33)52-34-16-31(45-6)35(43)19(2)47-34/h7,11-12,19-21,24-35,37-38,40-43H,8-10,13-17H2,1-6H3/t19-,20+,21+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34-,35-,37+,38+,39-/m0/s1
InChI Key FKGHOKMOXIJORP-UIFYEZBWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H58O13
Molecular Weight 734.90 g/mol
Exact Mass 734.38774190 g/mol
Topological Polar Surface Area (TPSA) 176.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.42
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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 - 0.8741 87.41%
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 + 0.8630 86.30%
OATP1B3 inhibitior + 0.9255 92.55%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9240 92.40%
P-glycoprotein inhibitior + 0.7382 73.82%
P-glycoprotein substrate + 0.7102 71.02%
CYP3A4 substrate + 0.7391 73.91%
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 + 0.6460 64.60%
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 - 0.9206 92.06%
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 + 0.6916 69.16%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5323 53.23%
skin sensitisation - 0.8612 86.12%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5825 58.25%
Acute Oral Toxicity (c) I 0.4793 47.93%
Estrogen receptor binding + 0.8336 83.36%
Androgen receptor binding + 0.7319 73.19%
Thyroid receptor binding - 0.5660 56.60%
Glucocorticoid receptor binding + 0.7591 75.91%
Aromatase binding + 0.6739 67.39%
PPAR gamma + 0.7240 72.40%
Honey bee toxicity - 0.6410 64.10%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6500 65.00%
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 98.56% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.02% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.10% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.46% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.50% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.04% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.34% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.32% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.10% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.80% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.70% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.12% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.35% 86.33%
CHEMBL4208 P20618 Proteasome component C5 83.15% 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%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.95% 92.94%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.02% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.01% 83.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.86% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.15% 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 sublanceolatum

Cross-Links

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PubChem 16093700
LOTUS LTS0271714
wikiData Q104996597