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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] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-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 09e67021-7763-4835-bb72-fc6471a85fe6
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] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-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) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C=O)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)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(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C=O)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C59H94O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,23-25,27-52,60,62-74H,10-22H2,1-8H3
InChI Key OJTALKLPVOBIOC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H94O26
Molecular Weight 1219.40 g/mol
Exact Mass 1218.60333310 g/mol
Topological Polar Surface Area (TPSA) 410.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -2.34
H-Bond Acceptor 26
H-Bond Donor 14
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

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] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-formyl-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 + 0.7601 76.01%
Caco-2 - 0.8732 87.32%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8848 88.48%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9430 94.30%
P-glycoprotein inhibitior + 0.7442 74.42%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7368 73.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8579 85.79%
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 + 0.7457 74.57%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8988 89.88%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7582 75.82%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9466 94.66%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7536 75.36%
Androgen receptor binding + 0.7460 74.60%
Thyroid receptor binding + 0.6544 65.44%
Glucocorticoid receptor binding + 0.8076 80.76%
Aromatase binding + 0.6620 66.20%
PPAR gamma + 0.8399 83.99%
Honey bee toxicity - 0.6390 63.90%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5755 57.55%
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 98.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.77% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.60% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.57% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.22% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 92.39% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.71% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.70% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.24% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.30% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.07% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.93% 86.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.74% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.48% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.12% 95.50%
CHEMBL5028 O14672 ADAM10 82.93% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.79% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.31% 96.90%

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.
Clematis tibetana

Cross-Links

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PubChem 85212628
LOTUS LTS0012274
wikiData Q105193267