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(3S,4S,4aR,5R,6aR,6bS,8S,8aS,12aS,14aR,14bR)-5-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-3,8-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde

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 3884593c-d319-4013-bae3-2724abe3eabe
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3S,4S,4aR,5R,6aR,6bS,8S,8aS,12aS,14aR,14bR)-5-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-3,8-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5C(CC4(C3(CC2OC6C(C(C(C(O6)CO)O)O)O)C)C)O)(C)C=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C
SMILES (Isomeric) C[C@]12CC[C@@H]([C@@]([C@@H]1[C@@H](C[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI InChI=1S/C42H68O14/c1-37(2)12-13-38(3)21(14-37)20-8-9-25-39(4)11-10-26(55-35-32(51)30(49)28(47)23(17-43)53-35)40(5,19-45)34(39)22(46)15-42(25,7)41(20,6)16-27(38)56-36-33(52)31(50)29(48)24(18-44)54-36/h8,19,21-36,43-44,46-52H,9-18H2,1-7H3/t21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,31-,32+,33+,34+,35-,36-,38-,39+,40+,41+,42+/m0/s1
InChI Key PBDXCXFOQYHRPG-KPTMJJAYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O14
Molecular Weight 797.00 g/mol
Exact Mass 796.46090684 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.94
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4S,4aR,5R,6aR,6bS,8S,8aS,12aS,14aR,14bR)-5-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-3,8-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8784 87.84%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8139 81.39%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.6942 69.42%
P-glycoprotein inhibitior + 0.7556 75.56%
P-glycoprotein substrate - 0.7776 77.76%
CYP3A4 substrate + 0.6979 69.79%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8296 82.96%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.5345 53.45%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9114 91.14%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6795 67.95%
Human Ether-a-go-go-Related Gene inhibition + 0.8009 80.09%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7689 76.89%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7092 70.92%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7164 71.64%
Androgen receptor binding + 0.7374 73.74%
Thyroid receptor binding - 0.5778 57.78%
Glucocorticoid receptor binding + 0.6317 63.17%
Aromatase binding + 0.6194 61.94%
PPAR gamma + 0.7407 74.07%
Honey bee toxicity - 0.7195 71.95%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6055 60.55%
Fish aquatic toxicity + 0.9411 94.11%

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 96.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.27% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.72% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.42% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 91.00% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.44% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.56% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.72% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.16% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.52% 95.89%
CHEMBL2581 P07339 Cathepsin D 85.17% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.68% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.78% 97.25%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.68% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.22% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.89% 95.50%

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.
Silphium radula

Cross-Links

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PubChem 24813634
LOTUS LTS0058021
wikiData Q105205108