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[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

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 fb1dc91d-6d4c-48c5-8964-468970cd92a4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C59H96O25/c1-23(2)26-12-17-59(54(74)84-52-45(72)41(68)38(65)30(80-52)22-76-49-46(73)42(69)47(29(20-60)79-49)82-50-43(70)39(66)35(62)24(3)77-50)19-18-57(8)27(34(26)59)10-11-32-56(7)15-14-33(55(5,6)31(56)13-16-58(32,57)9)81-53-48(37(64)28(61)21-75-53)83-51-44(71)40(67)36(63)25(4)78-51/h24-53,60-73H,1,10-22H2,2-9H3
InChI Key RLVCFPDMEANTCJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H96O25
Molecular Weight 1205.40 g/mol
Exact Mass 1204.62406854 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.66
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 13

Synonyms

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366814-42-8
D84975
B0005-465770

2D Structure

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2D Structure of [6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7532 75.32%
Caco-2 - 0.8768 87.68%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7797 77.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8446 84.46%
OATP1B3 inhibitior - 0.2425 24.25%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior + 0.8905 89.05%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate + 0.5900 59.00%
CYP3A4 substrate + 0.7471 74.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9192 91.92%
CYP2C9 inhibition - 0.8356 83.56%
CYP2C19 inhibition - 0.8825 88.25%
CYP2D6 inhibition - 0.9389 93.89%
CYP1A2 inhibition - 0.8922 89.22%
CYP2C8 inhibition + 0.7576 75.76%
CYP inhibitory promiscuity - 0.9530 95.30%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6708 67.08%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.5254 52.54%
Skin corrosion - 0.9419 94.19%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7776 77.76%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8880 88.80%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.9648 96.48%
Acute Oral Toxicity (c) III 0.4753 47.53%
Estrogen receptor binding + 0.7912 79.12%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding + 0.5933 59.33%
Glucocorticoid receptor binding + 0.7708 77.08%
Aromatase binding + 0.6574 65.74%
PPAR gamma + 0.8281 82.81%
Honey bee toxicity - 0.5651 56.51%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9698 96.98%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL233 P35372 Mu opioid receptor 96.43% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.23% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.64% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 94.14% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.60% 97.36%
CHEMBL2581 P07339 Cathepsin D 93.59% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.14% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.06% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.77% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.16% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.96% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.37% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.03% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.13% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 86.63% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.31% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.27% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.42% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.42% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.24% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.09% 97.33%
CHEMBL325 Q13547 Histone deacetylase 1 84.25% 95.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.09% 94.45%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.74% 95.83%
CHEMBL5028 O14672 ADAM10 83.41% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.11% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.64% 94.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.23% 97.86%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.10% 92.32%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.87% 89.05%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.83% 96.38%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.82% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.46% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.41% 82.50%
CHEMBL2996 Q05655 Protein kinase C delta 80.39% 97.79%

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.
Pulsatilla cernua
Pulsatilla chinensis

Cross-Links

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PubChem 75599919
LOTUS LTS0098787
wikiData Q105240561