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-(5-ethyl-2-hydroxy-6-methyl-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 e1590331-de9b-473d-80b3-896c201c4bb9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
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-(5-ethyl-2-hydroxy-6-methyl-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)
SMILES (Isomeric)
InChI InChI=1S/C64H106O32S/c1-11-29(23(2)3)34(66)20-64(10,80)38-13-12-31-30-19-35(33-18-28(96-97(81,82)83)14-16-62(33,8)32(30)15-17-63(31,38)9)89-58-50(78)53(42(70)26(6)87-58)93-60-54(94-57-49(77)46(74)40(68)25(5)86-57)44(72)37(22-84-60)91-61-55(47(75)43(71)36(21-65)90-61)95-59-51(79)52(41(69)27(7)88-59)92-56-48(76)45(73)39(67)24(4)85-56/h15,23-31,33,35-61,65,67-80H,11-14,16-22H2,1-10H3,(H,81,82,83)
InChI Key YBWCRTOYAQFJOA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C64H106O32S
Molecular Weight 1419.60 g/mol
Exact Mass 1418.6387924 g/mol
Topological Polar Surface Area (TPSA) 503.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -3.19
H-Bond Acceptor 31
H-Bond Donor 16
Rotatable Bonds 21

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-(5-ethyl-2-hydroxy-6-methyl-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 + 0.8933 89.33%
Caco-2 - 0.8653 86.53%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5348 53.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8202 82.02%
OATP1B3 inhibitior + 0.9169 91.69%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8026 80.26%
BSEP inhibitior + 0.9838 98.38%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.7097 70.97%
CYP3A4 substrate + 0.7470 74.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8654 86.54%
CYP3A4 inhibition - 0.7317 73.17%
CYP2C9 inhibition - 0.7391 73.91%
CYP2C19 inhibition - 0.7137 71.37%
CYP2D6 inhibition - 0.8651 86.51%
CYP1A2 inhibition - 0.7491 74.91%
CYP2C8 inhibition + 0.7884 78.84%
CYP inhibitory promiscuity - 0.8775 87.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.5606 56.06%
Eye corrosion - 0.9790 97.90%
Eye irritation - 0.8979 89.79%
Skin irritation - 0.7388 73.88%
Skin corrosion - 0.9053 90.53%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7683 76.83%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.6824 68.24%
skin sensitisation - 0.8384 83.84%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9888 98.88%
Acute Oral Toxicity (c) III 0.5898 58.98%
Estrogen receptor binding + 0.7983 79.83%
Androgen receptor binding + 0.7456 74.56%
Thyroid receptor binding + 0.6681 66.81%
Glucocorticoid receptor binding + 0.8133 81.33%
Aromatase binding + 0.6658 66.58%
PPAR gamma + 0.8409 84.09%
Honey bee toxicity - 0.6363 63.63%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9919 99.19%

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 99.53% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.11% 95.93%
CHEMBL2581 P07339 Cathepsin D 95.59% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.87% 86.92%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.43% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.08% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.33% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.80% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.67% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.24% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.05% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.84% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.50% 91.24%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.81% 95.71%
CHEMBL5255 O00206 Toll-like receptor 4 86.54% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.40% 93.56%
CHEMBL5028 O14672 ADAM10 86.21% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.92% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.66% 96.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.54% 96.90%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.48% 92.78%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.18% 94.66%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.16% 96.77%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.03% 94.97%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.61% 97.36%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.35% 97.33%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.30% 96.31%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.81% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.17% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.18% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.09% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.99% 94.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.61% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.18% 86.33%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.96% 98.46%
CHEMBL2996 Q05655 Protein kinase C delta 80.67% 97.79%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.41% 94.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.05% 85.31%

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 188744
LOTUS LTS0051231
wikiData Q105346082