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6-[[11-Carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-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 3de23b4d-6619-4436-a714-dc539b9f4d5c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[11-carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3C(=O)O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C(=O)O)C)C)C)C)O)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3C(=O)O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C(=O)O)C)C)C)C)O)O)CO)O)O)O)O)O
InChI InChI=1S/C48H76O20/c1-20-28(52)30(54)33(57)39(63-20)67-36-31(55)29(53)23(18-49)64-41(36)66-35-32(56)34(58)40(68-37(35)38(59)60)65-27-11-12-45(4)24(46(27,5)19-50)10-13-48(7)25(45)9-8-21-22-16-43(2,42(61)62)17-26(51)44(22,3)14-15-47(21,48)6/h8,20,22-37,39-41,49-58H,9-19H2,1-7H3,(H,59,60)(H,61,62)
InChI Key HSWTYLJRUQTVQP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O20
Molecular Weight 973.10 g/mol
Exact Mass 972.49299481 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.23
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 10

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-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-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 + 0.6935 69.35%
Caco-2 - 0.8905 89.05%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8439 84.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8229 82.29%
OATP1B3 inhibitior - 0.3315 33.15%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5298 52.98%
BSEP inhibitior + 0.8372 83.72%
P-glycoprotein inhibitior + 0.7461 74.61%
P-glycoprotein substrate - 0.5885 58.85%
CYP3A4 substrate + 0.7245 72.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8440 84.40%
CYP2C9 inhibition - 0.9283 92.83%
CYP2C19 inhibition - 0.9358 93.58%
CYP2D6 inhibition - 0.9547 95.47%
CYP1A2 inhibition - 0.9059 90.59%
CYP2C8 inhibition + 0.7263 72.63%
CYP inhibitory promiscuity - 0.9773 97.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6071 60.71%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.5279 52.79%
Skin corrosion - 0.9458 94.58%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7601 76.01%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9251 92.51%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7804 78.04%
Acute Oral Toxicity (c) III 0.7253 72.53%
Estrogen receptor binding + 0.8175 81.75%
Androgen receptor binding + 0.7375 73.75%
Thyroid receptor binding - 0.5493 54.93%
Glucocorticoid receptor binding + 0.7156 71.56%
Aromatase binding + 0.6362 63.62%
PPAR gamma + 0.8062 80.62%
Honey bee toxicity - 0.7189 71.89%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9440 94.40%

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 95.92% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.68% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.56% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.41% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.32% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.64% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.21% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.93% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.15% 97.33%
CHEMBL221 P23219 Cyclooxygenase-1 85.05% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.61% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.18% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.37% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.10% 93.00%
CHEMBL5028 O14672 ADAM10 81.99% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.34% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.86% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.42% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.28% 96.61%

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.
Oxytropis glabra

Cross-Links

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PubChem 14632975
LOTUS LTS0104124
wikiData Q105033296