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(1R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 bffd7f6d-95ed-48a8-bc44-7a88dd6896c1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (1R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C2C3=CCC4C(C3(CCC2(CCC1=C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)O)O)C)C
SMILES (Isomeric) C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)C)C
InChI InChI=1S/C41H64O13/c1-19-10-13-41(36(49)50)15-14-39(6)21(27(41)20(19)2)8-9-26-38(5)16-22(43)33(37(3,4)25(38)11-12-40(26,39)7)54-35-31(48)32(29(46)24(17-42)52-35)53-34-30(47)28(45)23(44)18-51-34/h8,20,22-35,42-48H,1,9-18H2,2-7H3,(H,49,50)/t20-,22+,23+,24+,25-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,38-,39+,40+,41-/m0/s1
InChI Key OVSUBMGPYLUTRE-MPQNFGLWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O13
Molecular Weight 764.90 g/mol
Exact Mass 764.43469209 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.27
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 + 0.7709 77.09%
Caco-2 - 0.8765 87.65%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8311 83.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8081 80.81%
OATP1B3 inhibitior - 0.5076 50.76%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior - 0.4651 46.51%
P-glycoprotein inhibitior + 0.7401 74.01%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7298 72.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8823 88.23%
CYP2C9 inhibition - 0.8494 84.94%
CYP2C19 inhibition - 0.8753 87.53%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.8738 87.38%
CYP2C8 inhibition + 0.7382 73.82%
CYP inhibitory promiscuity - 0.9674 96.74%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6456 64.56%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.5881 58.81%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6949 69.49%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7434 74.34%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.7463 74.63%
Acute Oral Toxicity (c) III 0.7897 78.97%
Estrogen receptor binding + 0.7375 73.75%
Androgen receptor binding + 0.7451 74.51%
Thyroid receptor binding - 0.6201 62.01%
Glucocorticoid receptor binding + 0.6098 60.98%
Aromatase binding + 0.6449 64.49%
PPAR gamma + 0.7173 71.73%
Honey bee toxicity - 0.7042 70.42%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5855 58.55%
Fish aquatic toxicity + 0.9697 96.97%

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 99.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.36% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.03% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.17% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.55% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.65% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.22% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.69% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.88% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.06% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.18% 91.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.16% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.00% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.88% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.06% 95.17%
CHEMBL5028 O14672 ADAM10 81.98% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.51% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.41% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.92% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.19% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.13% 93.00%

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.
Alternanthera pungens

Cross-Links

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PubChem 101035470
LOTUS LTS0192492
wikiData Q105201332