PlantaeDB Logo
Login Sign-up

[6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

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 5fd92452-e0a3-4b75-8b82-11eee4b2a898
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4COC(C(C4O)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(OC(C6O)OC7CC8C9CCC(C9(CC=C8C1(C7CC(CC1)OS(=O)(=O)O)C)C)C(C)(CC(=O)C(C)C(C)C)O)C)O)CO)O)O)C)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4COC(C(C4O)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(OC(C6O)OC7CC8C9CCC(C9(CC=C8C1(C7CC(CC1)OS(=O)(=O)O)C)C)C(C)(CC(=O)C(C)C(C)C)O)C)O)CO)O)O)C)O)O)O)O
InChI InChI=1S/C63H104O32S/c1-22(2)23(3)33(65)19-63(10,79)37-12-11-30-29-18-34(32-17-28(95-96(80,81)82)13-15-61(32,8)31(29)14-16-62(30,37)9)88-57-49(77)52(41(69)26(6)86-57)92-59-53(93-56-48(76)45(73)39(67)25(5)85-56)43(71)36(21-83-59)90-60-54(46(74)42(70)35(20-64)89-60)94-58-50(78)51(40(68)27(7)87-58)91-55-47(75)44(72)38(66)24(4)84-55/h14,22-30,32,34-60,64,66-79H,11-13,15-21H2,1-10H3,(H,80,81,82)
InChI Key SGWCBVHBPMPHLR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C63H104O32S
Molecular Weight 1405.50 g/mol
Exact Mass 1404.6231423 g/mol
Topological Polar Surface Area (TPSA) 503.00 Ų
XlogP -3.70
Atomic LogP (AlogP) -3.58
H-Bond Acceptor 31
H-Bond Donor 16
Rotatable Bonds 20

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8400 84.00%
Caco-2 - 0.8661 86.61%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5695 56.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8225 82.25%
OATP1B3 inhibitior + 0.9170 91.70%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7776 77.76%
BSEP inhibitior + 0.9741 97.41%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate + 0.6955 69.55%
CYP3A4 substrate + 0.7462 74.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8654 86.54%
CYP3A4 inhibition - 0.8164 81.64%
CYP2C9 inhibition - 0.7546 75.46%
CYP2C19 inhibition - 0.7299 72.99%
CYP2D6 inhibition - 0.8710 87.10%
CYP1A2 inhibition - 0.7527 75.27%
CYP2C8 inhibition + 0.7757 77.57%
CYP inhibitory promiscuity - 0.9084 90.84%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.5616 56.16%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.8981 89.81%
Skin irritation - 0.7448 74.48%
Skin corrosion - 0.9056 90.56%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7627 76.27%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.6949 69.49%
skin sensitisation - 0.8425 84.25%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.9805 98.05%
Acute Oral Toxicity (c) III 0.5934 59.34%
Estrogen receptor binding + 0.8077 80.77%
Androgen receptor binding + 0.7424 74.24%
Thyroid receptor binding + 0.6658 66.58%
Glucocorticoid receptor binding + 0.8036 80.36%
Aromatase binding + 0.6498 64.98%
PPAR gamma + 0.8413 84.13%
Honey bee toxicity - 0.6257 62.57%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9886 98.86%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.04% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.40% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.30% 95.93%
CHEMBL2581 P07339 Cathepsin D 94.30% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.30% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.46% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.32% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.77% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.31% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.75% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.50% 85.31%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.48% 91.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.42% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.14% 96.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.01% 97.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.87% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.59% 100.00%
CHEMBL5028 O14672 ADAM10 86.42% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.30% 91.19%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.47% 94.97%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.21% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.15% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 85.14% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.03% 97.36%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.93% 92.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.89% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.56% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.78% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.74% 96.90%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.77% 95.83%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.50% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.42% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.08% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.35% 96.38%

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.
There are no matching plants.

Cross-Links

Top
PubChem 180641
LOTUS LTS0213526
wikiData Q105252670