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[5-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 518e9930-210a-45ce-be1a-b9f44e4bc28d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [5-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H96O27/c1-24-34(64)37(67)42(72)49(78-24)84-46-28(20-61)80-51(44(74)39(46)69)85-47-29(21-62)81-52(45(75)40(47)70)86-53(76)59-16-14-54(2,3)18-26(59)25-8-9-32-55(4)12-11-33(56(5,23-63)31(55)10-13-58(32,7)57(25,6)15-17-59)83-48-41(71)36(66)30(22-77-48)82-50-43(73)38(68)35(65)27(19-60)79-50/h8,24,26-52,60-75H,9-23H2,1-7H3
InChI Key NYZKMOSVRPDZRD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H96O27
Molecular Weight 1237.40 g/mol
Exact Mass 1236.61389778 g/mol
Topological Polar Surface Area (TPSA) 433.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -3.57
H-Bond Acceptor 27
H-Bond Donor 16
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7499 74.99%
Caco-2 - 0.8776 87.76%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8649 86.49%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.8876 88.76%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate - 0.5728 57.28%
CYP3A4 substrate + 0.7370 73.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.7390 73.90%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7703 77.03%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.9138 91.38%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7913 79.13%
Androgen receptor binding + 0.7473 74.73%
Thyroid receptor binding + 0.5750 57.50%
Glucocorticoid receptor binding + 0.7695 76.95%
Aromatase binding + 0.6773 67.73%
PPAR gamma + 0.8245 82.45%
Honey bee toxicity - 0.6363 63.63%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5050 50.50%
Fish aquatic toxicity + 0.9603 96.03%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.81% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.32% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.00% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.66% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.39% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.35% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.10% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.27% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.72% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.59% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.38% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.83% 95.50%
CHEMBL2581 P07339 Cathepsin D 84.75% 98.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.60% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.54% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 82.14% 92.98%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.03% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.92% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.25% 99.17%
CHEMBL5028 O14672 ADAM10 80.24% 97.50%

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 campanella

Cross-Links

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PubChem 163059540
LOTUS LTS0250295
wikiData Q105187787