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10-[5-[5-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 85d11316-0314-48db-88c3-b1ab60d78e3e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[5-[5-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H84O21/c1-23-40(72-45-41(32(56)26(55)20-66-45)73-44-38(62)35(59)33(57)27(19-53)69-44)36(60)39(63)43(68-23)70-28-21-67-42(37(61)34(28)58)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,46(64)65)17-15-50(24,51)6/h8,23,25-45,53-63H,9-22H2,1-7H3,(H,64,65)
InChI Key ICJKJBTVILMDSS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H84O21
Molecular Weight 1045.20 g/mol
Exact Mass 1044.55050968 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.19
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[5-[5-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 - 0.8772 87.72%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7936 79.36%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8950 89.50%
P-glycoprotein inhibitior + 0.7441 74.41%
P-glycoprotein substrate - 0.5376 53.76%
CYP3A4 substrate + 0.7374 73.74%
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 + 0.7412 74.12%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8031 80.31%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7652 76.52%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8257 82.57%
Androgen receptor binding + 0.7345 73.45%
Thyroid receptor binding + 0.5327 53.27%
Glucocorticoid receptor binding + 0.7290 72.90%
Aromatase binding + 0.6470 64.70%
PPAR gamma + 0.8119 81.19%
Honey bee toxicity - 0.6787 67.87%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5650 56.50%
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 97.73% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.18% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.84% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.64% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.02% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.14% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.10% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.93% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.85% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.17% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.46% 96.09%
CHEMBL2581 P07339 Cathepsin D 84.80% 98.95%
CHEMBL5028 O14672 ADAM10 83.99% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.40% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.10% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.01% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.40% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.79% 100.00%

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.
Cephalaria transsylvanica

Cross-Links

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PubChem 131849143
LOTUS LTS0041527
wikiData Q105111020