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3,4,5-trihydroxy-6-[[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-(2-methylbut-2-enoyloxymethyl)-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxymethyl]oxane-2-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 d57b05f0-586c-4c9d-8648-ce34406ba28a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives
IUPAC Name 3,4,5-trihydroxy-6-[[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-(2-methylbut-2-enoyloxymethyl)-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxymethyl]oxane-2-carboxylic acid
SMILES (Canonical) CC=C(C)C(=O)OCC12C(CC3C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OCC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C1CC(C(C2O)O)(C)C)O
SMILES (Isomeric) CC=C(C)C(=O)OCC12C(CC3C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OCC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C1CC(C(C2O)O)(C)C)O
InChI InChI=1S/C41H64O13/c1-8-20(2)36(51)53-19-41-23(16-37(3,4)33(47)34(41)48)21-9-10-25-38(5,22(21)15-27(41)43)13-11-26-39(25,6)14-12-28(40(26,7)18-42)52-17-24-29(44)30(45)31(46)32(54-24)35(49)50/h8-9,22-34,42-48H,10-19H2,1-7H3,(H,49,50)
InChI Key UFLYNGKHUIKDJO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O13
Molecular Weight 764.90 g/mol
Exact Mass 764.43469209 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.11
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4,5-trihydroxy-6-[[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-(2-methylbut-2-enoyloxymethyl)-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxymethyl]oxane-2-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 + 0.8010 80.10%
Caco-2 - 0.8738 87.38%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8748 87.48%
OATP2B1 inhibitior - 0.8724 87.24%
OATP1B1 inhibitior + 0.8327 83.27%
OATP1B3 inhibitior - 0.3922 39.22%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5276 52.76%
BSEP inhibitior + 0.6226 62.26%
P-glycoprotein inhibitior + 0.7702 77.02%
P-glycoprotein substrate - 0.5000 50.00%
CYP3A4 substrate + 0.7275 72.75%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.8965 89.65%
CYP3A4 inhibition - 0.7914 79.14%
CYP2C9 inhibition - 0.8443 84.43%
CYP2C19 inhibition - 0.8871 88.71%
CYP2D6 inhibition - 0.9429 94.29%
CYP1A2 inhibition - 0.8403 84.03%
CYP2C8 inhibition + 0.7041 70.41%
CYP inhibitory promiscuity - 0.9631 96.31%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6861 68.61%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9126 91.26%
Skin irritation - 0.6003 60.03%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6578 65.78%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6448 64.48%
skin sensitisation - 0.8982 89.82%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7373 73.73%
Acute Oral Toxicity (c) III 0.8021 80.21%
Estrogen receptor binding + 0.7454 74.54%
Androgen receptor binding + 0.7064 70.64%
Thyroid receptor binding - 0.5796 57.96%
Glucocorticoid receptor binding + 0.7323 73.23%
Aromatase binding + 0.6609 66.09%
PPAR gamma + 0.7585 75.85%
Honey bee toxicity - 0.7008 70.08%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9649 96.49%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.70% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.03% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.16% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.02% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.32% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.36% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.58% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.66% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.22% 97.25%
CHEMBL1871 P10275 Androgen Receptor 88.79% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.59% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.99% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.50% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.18% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.46% 99.23%
CHEMBL5028 O14672 ADAM10 82.58% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.31% 95.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.74% 94.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.94% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.12% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.02% 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.
Gymnema sylvestre

Cross-Links

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PubChem 162890555
LOTUS LTS0258618
wikiData Q105271972