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[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 b3e95cc8-e4c0-4da3-9e4a-3aac3c1f6b08
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
InChI InChI=1S/C48H78O19/c1-43(2)13-15-48(42(61)67-41-38(60)35(57)32(54)26(65-41)20-62-39-36(58)33(55)30(52)24(18-49)63-39)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-51)27(44)9-12-47(28,46)6)66-40-37(59)34(56)31(53)25(19-50)64-40/h7,23-41,49-60H,8-21H2,1-6H3
InChI Key NRVVDCANHAKYCV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O19
Molecular Weight 959.10 g/mol
Exact Mass 958.51373025 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -0.89
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 - 0.8878 88.78%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8852 88.52%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.5980 59.80%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate - 0.7716 77.16%
CYP3A4 substrate + 0.7170 71.70%
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 + 0.6578 65.78%
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 - 0.9051 90.51%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7386 73.86%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.6036 60.36%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7889 78.89%
Androgen receptor binding + 0.7432 74.32%
Thyroid receptor binding - 0.5422 54.22%
Glucocorticoid receptor binding + 0.7091 70.91%
Aromatase binding + 0.6311 63.11%
PPAR gamma + 0.7847 78.47%
Honey bee toxicity - 0.7493 74.93%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6250 62.50%
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 97.55% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.99% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.14% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.70% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.25% 95.17%
CHEMBL5255 O00206 Toll-like receptor 4 86.09% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.01% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.87% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.02% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.00% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.45% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.96% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.63% 86.92%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.42% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.07% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.91% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.30% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.16% 97.25%

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.
Fatsia japonica
Hedera colchica
Hedera helix
Stauntonia hexaphylla

Cross-Links

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PubChem 73207028
LOTUS LTS0114519
wikiData Q105184846