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10-[4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 24c36d22-1fc6-4737-b658-1d73f9ec0628
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(COC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(COC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)CO)O)O)O)O)O
InChI InChI=1S/C47H76O16/c1-22-30(50)32(52)34(54)39(59-22)63-37-33(53)31(51)26(20-48)60-40(37)62-36-25(49)21-58-38(35(36)55)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)
InChI Key JALOTACCWWHYFL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O16
Molecular Weight 897.10 g/mol
Exact Mass 896.51333633 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.37
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 + 0.7891 78.91%
Caco-2 - 0.8861 88.61%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 0.8796 87.96%
OATP1B1 inhibitior - 0.4071 40.71%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7503 75.03%
P-glycoprotein inhibitior + 0.7502 75.02%
P-glycoprotein substrate - 0.7112 71.12%
CYP3A4 substrate + 0.7264 72.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.6898 68.98%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9086 90.86%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6917 69.17%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9750 97.50%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9320 93.20%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7706 77.06%
Androgen receptor binding + 0.7212 72.12%
Thyroid receptor binding - 0.5946 59.46%
Glucocorticoid receptor binding + 0.6960 69.60%
Aromatase binding + 0.6641 66.41%
PPAR gamma + 0.7718 77.18%
Honey bee toxicity - 0.6828 68.28%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5905 59.05%
Fish aquatic toxicity + 0.9411 94.11%

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 97.55% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.97% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.65% 97.36%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.47% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.35% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.83% 86.33%
CHEMBL2581 P07339 Cathepsin D 88.60% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.56% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.04% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.96% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 83.15% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.87% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.57% 99.17%
CHEMBL5028 O14672 ADAM10 81.36% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.22% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.58% 96.77%

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.
Thalictrum minus

Cross-Links

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PubChem 162946299
LOTUS LTS0048488
wikiData Q105123826