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(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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 57964694-51c9-433f-8e70-ec45a983c272
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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(CC2OC)OC3C(OC(CC3OC)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]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)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/C41H62O13/c1-20-25(13-14-48-20)26-11-12-28-27(38(26)44)10-9-24-15-30(29(42)19-41(24,28)5)52-34-17-32(46-7)39(22(3)50-34)54-36-18-33(47-8)40(23(4)51-36)53-35-16-31(45-6)37(43)21(2)49-35/h9,13-14,21-23,26-37,39-40,42-43H,10-12,15-19H2,1-8H3/t21-,22-,23+,26-,27-,28+,29-,30-,31+,32+,33+,34+,35+,36+,37-,39-,40-,41+/m1/s1
InChI Key XKWWUEUBVBEWMG-IXWGXZHPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H62O13
Molecular Weight 762.90 g/mol
Exact Mass 762.41904203 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.72
H-Bond Acceptor 13
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 (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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 - 0.8667 86.67%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7908 79.08%
OATP2B1 inhibitior - 0.8707 87.07%
OATP1B1 inhibitior + 0.8628 86.28%
OATP1B3 inhibitior + 0.9255 92.55%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9624 96.24%
P-glycoprotein inhibitior + 0.7594 75.94%
P-glycoprotein substrate + 0.7065 70.65%
CYP3A4 substrate + 0.7403 74.03%
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 + 0.6371 63.71%
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 - 0.9168 91.68%
Skin irritation - 0.6217 62.17%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7487 74.87%
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 - 0.5840 58.40%
Acute Oral Toxicity (c) I 0.4793 47.93%
Estrogen receptor binding + 0.8099 80.99%
Androgen receptor binding + 0.7370 73.70%
Thyroid receptor binding - 0.5296 52.96%
Glucocorticoid receptor binding + 0.7863 78.63%
Aromatase binding + 0.6928 69.28%
PPAR gamma + 0.7408 74.08%
Honey bee toxicity - 0.6440 64.40%
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 98.37% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.57% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.80% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.56% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.69% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.15% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.04% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 89.29% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.74% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.48% 97.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.21% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.62% 94.00%
CHEMBL4208 P20618 Proteasome component C5 84.66% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.47% 86.33%
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 82.03% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.93% 94.45%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.06% 100.00%

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 16093717
LOTUS LTS0105750
wikiData Q105329750