PlantaeDB Logo
Login Sign-up

(6R,7R)-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-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-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

Top
Internal ID 3a7c2123-2bde-406a-aed0-4dbe7c9c18dd
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (6R,7R)-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-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)(C)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=CCC6C(C5(C[C@H]4O)C)CCC(C6=O)(C)C7=C(OC=C7)C)C)C)OC)O
InChI InChI=1S/C42H64O13/c1-21-27(13-15-49-21)41(5)14-12-28-26(40(41)45)11-10-25-16-30(29(43)20-42(25,28)6)53-34-18-32(47-8)38(23(3)51-34)55-36-19-33(48-9)39(24(4)52-36)54-35-17-31(46-7)37(44)22(2)50-35/h10,13,15,22-24,26,28-39,43-44H,11-12,14,16-20H2,1-9H3/t22-,23-,24+,26?,28?,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,41?,42?/m1/s1
InChI Key WYLTZJOLSYIXGZ-AYGBJJGKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H64O13
Molecular Weight 776.90 g/mol
Exact Mass 776.43469209 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (6R,7R)-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-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9937 99.37%
Caco-2 - 0.8680 86.80%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7908 79.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8544 85.44%
OATP1B3 inhibitior + 0.9255 92.55%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9560 95.60%
P-glycoprotein inhibitior + 0.7639 76.39%
P-glycoprotein substrate + 0.6687 66.87%
CYP3A4 substrate + 0.7357 73.57%
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 + 0.5581 55.81%
CYP inhibitory promiscuity - 0.8623 86.23%
UGT catelyzed + 0.6000 60.00%
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 - 0.7370 73.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7158 71.58%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5214 52.14%
skin sensitisation - 0.8612 86.12%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7545 75.45%
Acute Oral Toxicity (c) I 0.4793 47.93%
Estrogen receptor binding + 0.8041 80.41%
Androgen receptor binding + 0.7288 72.88%
Thyroid receptor binding - 0.5197 51.97%
Glucocorticoid receptor binding + 0.7777 77.77%
Aromatase binding + 0.6945 69.45%
PPAR gamma + 0.7662 76.62%
Honey bee toxicity - 0.6429 64.29%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9881 98.81%

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.73% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.08% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.70% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.79% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.25% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.89% 89.00%
CHEMBL4208 P20618 Proteasome component C5 89.81% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.45% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.77% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 88.29% 91.49%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.66% 97.33%
CHEMBL226 P30542 Adenosine A1 receptor 85.87% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.40% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.78% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.12% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 80.85% 92.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.78% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.64% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.29% 95.89%

Plants that contains it

Top
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

Top
PubChem 101244249
LOTUS LTS0189063
wikiData Q105322386