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10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-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 568efd1b-3ea5-44f8-bb55-897fe719de36
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILES (Canonical) CC1C2C3CCC4C(C3(CCC2(CC=C1C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C
SMILES (Isomeric) CC1C2C3CCC4C(C3(CCC2(CC=C1C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C
InChI InChI=1S/C42H68O14/c1-19-10-13-42(37(51)52)15-14-40(6)21(27(42)20(19)2)8-9-26-39(5)16-22(45)34(38(3,4)25(39)11-12-41(26,40)7)56-36-33(31(49)29(47)24(18-44)54-36)55-35-32(50)30(48)28(46)23(17-43)53-35/h10,20-36,43-50H,8-9,11-18H2,1-7H3,(H,51,52)
InChI Key XIQRJXIDOIFFHI-UHFFFAOYSA-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 3.20
Atomic LogP (AlogP) 1.71
H-Bond Acceptor 13
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 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-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 + 0.7275 72.75%
Caco-2 - 0.8795 87.95%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8304 83.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8360 83.60%
OATP1B3 inhibitior - 0.4045 40.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior - 0.6037 60.37%
P-glycoprotein inhibitior + 0.7579 75.79%
P-glycoprotein substrate - 0.5910 59.10%
CYP3A4 substrate + 0.7236 72.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9324 93.24%
CYP2C9 inhibition - 0.8721 87.21%
CYP2C19 inhibition - 0.8913 89.13%
CYP2D6 inhibition - 0.9420 94.20%
CYP1A2 inhibition - 0.8823 88.23%
CYP2C8 inhibition + 0.6488 64.88%
CYP inhibitory promiscuity - 0.9661 96.61%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6677 66.77%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.6193 61.93%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7183 71.83%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8059 80.59%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity - 0.7797 77.97%
Acute Oral Toxicity (c) III 0.7279 72.79%
Estrogen receptor binding + 0.7233 72.33%
Androgen receptor binding + 0.7602 76.02%
Thyroid receptor binding - 0.6059 60.59%
Glucocorticoid receptor binding + 0.6118 61.18%
Aromatase binding + 0.6478 64.78%
PPAR gamma + 0.7294 72.94%
Honey bee toxicity - 0.6651 66.51%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5605 56.05%
Fish aquatic toxicity + 0.9339 93.39%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.48% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.17% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.02% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.54% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.26% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.22% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 89.74% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.36% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.74% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.59% 97.25%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 86.55% 91.83%
CHEMBL2581 P07339 Cathepsin D 86.28% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.74% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 84.11% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.93% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.47% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.13% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.98% 95.89%
CHEMBL5028 O14672 ADAM10 81.73% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.73% 94.45%

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.
Careya arborea

Cross-Links

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PubChem 73022828
LOTUS LTS0158744
wikiData Q105328683