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6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

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 c82dcf0d-c569-450c-885e-4f2e34e103eb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC9C(C(C(CO9)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC9C(C(C(CO9)O)O)O)O)O)O)O
InChI InChI=1S/C53H84O22/c1-22-30(56)33(59)36(62)44(69-22)72-39-38(64)40(73-43-35(61)31(57)25(55)21-68-43)46(74-41(39)42(65)66)71-29-12-13-50(6)27(49(29,4)5)11-14-52(8)28(50)10-9-23-24-19-48(2,3)15-17-53(24,18-16-51(23,52)7)47(67)75-45-37(63)34(60)32(58)26(20-54)70-45/h9,22,24-41,43-46,54-64H,10-21H2,1-8H3,(H,65,66)
InChI Key HTDZZYBEWFGQRB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O22
Molecular Weight 1073.20 g/mol
Exact Mass 1072.54542430 g/mol
Topological Polar Surface Area (TPSA) 351.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -0.28
H-Bond Acceptor 21
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 6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8852 88.52%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.6963 69.63%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8409 84.09%
P-glycoprotein inhibitior + 0.7494 74.94%
P-glycoprotein substrate - 0.6556 65.56%
CYP3A4 substrate + 0.7322 73.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7498 74.98%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7051 70.51%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.9875 98.75%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9550 95.50%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7749 77.49%
Androgen receptor binding + 0.7336 73.36%
Thyroid receptor binding + 0.5237 52.37%
Glucocorticoid receptor binding + 0.7811 78.11%
Aromatase binding + 0.6521 65.21%
PPAR gamma + 0.8130 81.30%
Honey bee toxicity - 0.6489 64.89%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9585 95.85%

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 98.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.91% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.89% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.25% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.86% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.52% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.21% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.13% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.79% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.42% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.00% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.98% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.67% 100.00%
CHEMBL5028 O14672 ADAM10 81.59% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.54% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.94% 95.93%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.93% 95.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.75% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.55% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.48% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.33% 86.92%

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.
Heptapleurum arboricola

Cross-Links

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PubChem 162978988
LOTUS LTS0128834
wikiData Q105033388