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9-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

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 17b4491a-8ccc-427e-86da-03b45c9c1c00
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 9-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)O)OC4CCC5(C(C4(C)C)CCC6(C5C7C(O7)C89C6(CCC1(C8CC(CC1)(C)C)C(=O)O9)C)C)C)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)O)OC4CCC5(C(C4(C)C)CCC6(C5C7C(O7)C89C6(CCC1(C8CC(CC1)(C)C)C(=O)O9)C)C)C)CO)O)O)O)O)O
InChI InChI=1S/C47H74O17/c1-20-26(49)29(52)32(55)38(58-20)63-33-30(53)27(50)21(18-48)59-39(33)60-22-19-57-37(31(54)28(22)51)61-25-10-11-43(6)23(42(25,4)5)9-12-44(7)35(43)34-36(62-34)47-24-17-41(2,3)13-15-46(24,40(56)64-47)16-14-45(44,47)8/h20-39,48-55H,9-19H2,1-8H3
InChI Key CLQALJAEJWNGNT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O17
Molecular Weight 911.10 g/mol
Exact Mass 910.49260089 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.03
H-Bond Acceptor 17
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5844 58.44%
Caco-2 - 0.8841 88.41%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7566 75.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7786 77.86%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7730 77.30%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate + 0.5277 52.77%
CYP3A4 substrate + 0.7495 74.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8600 86.00%
CYP3A4 inhibition - 0.9152 91.52%
CYP2C9 inhibition - 0.7670 76.70%
CYP2C19 inhibition - 0.8006 80.06%
CYP2D6 inhibition - 0.9389 93.89%
CYP1A2 inhibition - 0.8724 87.24%
CYP2C8 inhibition + 0.6926 69.26%
CYP inhibitory promiscuity - 0.9450 94.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6625 66.25%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.7209 72.09%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7095 70.95%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7104 71.04%
skin sensitisation - 0.9005 90.05%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.7896 78.96%
Acute Oral Toxicity (c) I 0.5598 55.98%
Estrogen receptor binding + 0.7793 77.93%
Androgen receptor binding + 0.7500 75.00%
Thyroid receptor binding - 0.5427 54.27%
Glucocorticoid receptor binding + 0.7122 71.22%
Aromatase binding + 0.6594 65.94%
PPAR gamma + 0.7846 78.46%
Honey bee toxicity - 0.5912 59.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5450 54.50%
Fish aquatic toxicity + 0.9159 91.59%

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 97.37% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.75% 97.36%
CHEMBL220 P22303 Acetylcholinesterase 94.10% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.89% 96.61%
CHEMBL2581 P07339 Cathepsin D 91.85% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.37% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.75% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.92% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.70% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.57% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.65% 95.17%
CHEMBL1937 Q92769 Histone deacetylase 2 86.44% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 86.29% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.60% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.03% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.32% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.09% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.03% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.38% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.80% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.39% 92.94%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.06% 95.83%

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 163000262
LOTUS LTS0007493
wikiData Q104963803