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3-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic 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 1afdf026-d0fd-4fb2-9d77-58b382dc18e8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4C(CC5(C(C4(C)C(=O)O)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)CO)O)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4C(CC5(C(C4(C)C(=O)O)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)CO)O)O)CO)O)O)O)O)O
InChI InChI=1S/C48H76O20/c1-20-28(52)31(55)34(58)38(63-20)66-35-32(56)29(53)24(18-49)64-39(35)67-36-33(57)30(54)25(19-50)65-40(36)68-37-23(51)17-44(4)26-9-8-21-22-16-43(2,3)12-14-48(22,42(61)62)15-13-45(21,5)46(26,6)11-10-27(44)47(37,7)41(59)60/h8,20,22-40,49-58H,9-19H2,1-7H3,(H,59,60)(H,61,62)
InChI Key ZMLCRZDVQZQUGR-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 0.90
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 3-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8976 89.76%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7890 78.90%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.7978 79.78%
P-glycoprotein inhibitior + 0.7478 74.78%
P-glycoprotein substrate - 0.6961 69.61%
CYP3A4 substrate + 0.6968 69.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.6236 62.36%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7112 71.12%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8717 87.17%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6717 67.17%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.8129 81.29%
Androgen receptor binding + 0.7442 74.42%
Thyroid receptor binding - 0.5642 56.42%
Glucocorticoid receptor binding + 0.6989 69.89%
Aromatase binding + 0.6136 61.36%
PPAR gamma + 0.7965 79.65%
Honey bee toxicity - 0.7402 74.02%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6450 64.50%
Fish aquatic toxicity + 0.9585 95.85%

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 99.02% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.57% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.05% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.32% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.22% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.53% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.25% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.75% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.34% 95.50%
CHEMBL2581 P07339 Cathepsin D 83.71% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.82% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.76% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.70% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.53% 93.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.90% 92.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.67% 96.21%

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.
Medicago sativa

Cross-Links

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PubChem 163072594
LOTUS LTS0035207
wikiData Q105379502