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6-[(11-Carboxy-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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 df079e73-c427-4897-9754-52c5af59d735
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[(11-carboxy-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H76O19/c1-20-28(51)30(53)34(57)39(62-20)66-36-31(54)29(52)23(19-49)63-40(36)67-37-33(56)32(55)35(38(58)59)65-41(37)64-27-12-13-46(6)24(43(27,2)3)11-14-48(8)25(46)10-9-21-22-17-44(4,42(60)61)18-26(50)45(22,5)15-16-47(21,48)7/h9,20,22-37,39-41,49-57H,10-19H2,1-8H3,(H,58,59)(H,60,61)
InChI Key KBUDSKUKPVHZKZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O19
Molecular Weight 957.10 g/mol
Exact Mass 956.49808019 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.80
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(11-Carboxy-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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 + 0.8283 82.83%
Caco-2 - 0.9066 90.66%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8738 87.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7417 74.17%
OATP1B3 inhibitior - 0.4240 42.40%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.6770 67.70%
P-glycoprotein inhibitior + 0.7517 75.17%
P-glycoprotein substrate - 0.7084 70.84%
CYP3A4 substrate + 0.7208 72.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.7325 73.25%
CYP2C9 inhibition - 0.8442 84.42%
CYP2C19 inhibition - 0.9307 93.07%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.8849 88.49%
CYP2C8 inhibition + 0.7267 72.67%
CYP inhibitory promiscuity - 0.9622 96.22%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6162 61.62%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.5231 52.31%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.8570 85.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7384 73.84%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9055 90.55%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9186 91.86%
Acute Oral Toxicity (c) III 0.7819 78.19%
Estrogen receptor binding + 0.7975 79.75%
Androgen receptor binding + 0.7277 72.77%
Thyroid receptor binding - 0.5931 59.31%
Glucocorticoid receptor binding + 0.7221 72.21%
Aromatase binding + 0.6533 65.33%
PPAR gamma + 0.7990 79.90%
Honey bee toxicity - 0.7018 70.18%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9670 96.70%

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 96.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.98% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.13% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.41% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.10% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.06% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.17% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.79% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.18% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.93% 93.00%
CHEMBL2581 P07339 Cathepsin D 84.57% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.41% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.12% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.72% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.71% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 81.58% 92.50%
CHEMBL5028 O14672 ADAM10 81.56% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.42% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.28% 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.
Dalbergia hupeana

Cross-Links

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PubChem 14431868
LOTUS LTS0015898
wikiData Q105138525