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6-[[8a-(acetyloxymethyl)-8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxymethyl]-3,4,5-trihydroxyoxane-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 43d18254-4336-4062-83de-2aea483ddc46
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives
IUPAC Name 6-[[8a-(acetyloxymethyl)-8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxymethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC(=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(=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/C38H60O13/c1-18(40)50-17-38-21(14-34(2,3)31(45)32(38)46)19-7-8-23-35(4,20(19)13-25(38)41)11-9-24-36(23,5)12-10-26(37(24,6)16-39)49-15-22-27(42)28(43)29(44)30(51-22)33(47)48/h7,20-32,39,41-46H,8-17H2,1-6H3,(H,47,48)
InChI Key YTCDTBJILYLISJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O13
Molecular Weight 724.90 g/mol
Exact Mass 724.40339196 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.17
H-Bond Acceptor 12
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 6-[[8a-(acetyloxymethyl)-8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxymethyl]-3,4,5-trihydroxyoxane-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 - 0.8750 87.50%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8748 87.48%
OATP2B1 inhibitior - 0.8670 86.70%
OATP1B1 inhibitior + 0.8399 83.99%
OATP1B3 inhibitior - 0.3922 39.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5276 52.76%
BSEP inhibitior - 0.7236 72.36%
P-glycoprotein inhibitior + 0.7504 75.04%
P-glycoprotein substrate - 0.5556 55.56%
CYP3A4 substrate + 0.7178 71.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8705 87.05%
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 + 0.6814 68.14%
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 - 0.9135 91.35%
Skin irritation - 0.6003 60.03%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6611 66.11%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7198 71.98%
skin sensitisation - 0.8982 89.82%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7475 74.75%
Acute Oral Toxicity (c) III 0.8021 80.21%
Estrogen receptor binding + 0.7039 70.39%
Androgen receptor binding + 0.6908 69.08%
Thyroid receptor binding - 0.5991 59.91%
Glucocorticoid receptor binding + 0.6843 68.43%
Aromatase binding + 0.6582 65.82%
PPAR gamma + 0.7127 71.27%
Honey bee toxicity - 0.7417 74.17%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
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 97.51% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.54% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.54% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.33% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.66% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.00% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 88.67% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.31% 89.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 86.30% 91.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.24% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.62% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.42% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.23% 99.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.96% 94.62%
CHEMBL5028 O14672 ADAM10 82.90% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.50% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 80.77% 90.17%

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 162851982
LOTUS LTS0151806
wikiData Q105361267