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10-[5-Carboxy-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]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 4c68f65a-c908-4229-948a-cf5ec21f6944
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[5-carboxy-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]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) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6CC(C(C(C6O)OC7C(C(C(O7)OC)O)O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)O)C)C)C2C1)C)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6CC(C(C(C6O)OC7C(C(C(O7)OC)O)O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)O)C)C)C2C1)C)C(=O)O)C
InChI InChI=1S/C48H76O17/c1-43(2)15-17-48(42(58)59)18-16-46(6)23(24(48)20-43)9-10-28-45(5)13-12-29(44(3,4)27(45)11-14-47(28,46)7)61-25-19-22(38(56)57)36(63-40-33(53)32(52)30(50)26(21-49)62-40)37(31(25)51)64-41-35(55)34(54)39(60-8)65-41/h9,22,24-37,39-41,49-55H,10-21H2,1-8H3,(H,56,57)(H,58,59)
InChI Key BKINCMSUVPBEPT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O17
Molecular Weight 925.10 g/mol
Exact Mass 924.50825095 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.71
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[5-Carboxy-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]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 + 0.8629 86.29%
Caco-2 - 0.8885 88.85%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8791 87.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7300 73.00%
OATP1B3 inhibitior + 0.8573 85.73%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5032 50.32%
BSEP inhibitior + 0.8525 85.25%
P-glycoprotein inhibitior + 0.7586 75.86%
P-glycoprotein substrate - 0.6832 68.32%
CYP3A4 substrate + 0.7322 73.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8815 88.15%
CYP3A4 inhibition - 0.8207 82.07%
CYP2C9 inhibition - 0.8119 81.19%
CYP2C19 inhibition - 0.9090 90.90%
CYP2D6 inhibition - 0.9405 94.05%
CYP1A2 inhibition - 0.8819 88.19%
CYP2C8 inhibition + 0.7211 72.11%
CYP inhibitory promiscuity - 0.8997 89.97%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4915 49.15%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.5487 54.87%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6943 69.43%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.8789 87.89%
skin sensitisation - 0.9083 90.83%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.7422 74.22%
Acute Oral Toxicity (c) III 0.6019 60.19%
Estrogen receptor binding + 0.7950 79.50%
Androgen receptor binding + 0.7355 73.55%
Thyroid receptor binding - 0.5837 58.37%
Glucocorticoid receptor binding + 0.7136 71.36%
Aromatase binding + 0.6558 65.58%
PPAR gamma + 0.7825 78.25%
Honey bee toxicity - 0.6619 66.19%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.9691 96.91%

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 97.91% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.93% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.25% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.77% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.15% 95.17%
CHEMBL5255 O00206 Toll-like receptor 4 85.67% 92.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.38% 94.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.24% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.38% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 81.69% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.61% 100.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.00% 94.97%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.56% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.16% 97.36%

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.
Tamilnadia uliginosa

Cross-Links

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PubChem 162886368
LOTUS LTS0159434
wikiData Q104937612