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6-Hydroxy-6-(7-hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl)-2-methyl-4-oxoheptanoic 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 ae06d62f-bd69-44ac-a6c9-2e54c5ba908d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name 6-hydroxy-6-(7-hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl)-2-methyl-4-oxoheptanoic acid
SMILES (Canonical) CC(CC(=O)CC(C)(C1=CC(=O)C2(C1(C(=O)C=C3C24C(O4)CC5C3(CCC(C5(C)C)O)C)C)C)O)C(=O)O
SMILES (Isomeric) CC(CC(=O)CC(C)(C1=CC(=O)C2(C1(C(=O)C=C3C24C(O4)CC5C3(CCC(C5(C)C)O)C)C)C)O)C(=O)O
InChI InChI=1S/C30H40O8/c1-15(24(35)36)10-16(31)14-27(5,37)19-12-22(34)29(7)28(19,6)21(33)11-18-26(4)9-8-20(32)25(2,3)17(26)13-23-30(18,29)38-23/h11-12,15,17,20,23,32,37H,8-10,13-14H2,1-7H3,(H,35,36)
InChI Key RGIUMOMRONDUDR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O8
Molecular Weight 528.60 g/mol
Exact Mass 528.27231823 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 3.18
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-Hydroxy-6-(7-hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl)-2-methyl-4-oxoheptanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9867 98.67%
Caco-2 - 0.7073 70.73%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7495 74.95%
OATP2B1 inhibitior - 0.7180 71.80%
OATP1B1 inhibitior + 0.8655 86.55%
OATP1B3 inhibitior + 0.9028 90.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.8142 81.42%
P-glycoprotein inhibitior + 0.6465 64.65%
P-glycoprotein substrate - 0.5077 50.77%
CYP3A4 substrate + 0.6860 68.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8857 88.57%
CYP3A4 inhibition - 0.6173 61.73%
CYP2C9 inhibition - 0.7214 72.14%
CYP2C19 inhibition - 0.8540 85.40%
CYP2D6 inhibition - 0.9546 95.46%
CYP1A2 inhibition - 0.7565 75.65%
CYP2C8 inhibition + 0.5237 52.37%
CYP inhibitory promiscuity - 0.9043 90.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6070 60.70%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9235 92.35%
Skin irritation + 0.5495 54.95%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7093 70.93%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.7673 76.73%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7120 71.20%
Acute Oral Toxicity (c) I 0.5767 57.67%
Estrogen receptor binding + 0.6446 64.46%
Androgen receptor binding + 0.7402 74.02%
Thyroid receptor binding + 0.6274 62.74%
Glucocorticoid receptor binding + 0.7604 76.04%
Aromatase binding + 0.7795 77.95%
PPAR gamma + 0.6545 65.45%
Honey bee toxicity - 0.8369 83.69%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9953 99.53%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.46% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.50% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.97% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.68% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 94.51% 83.82%
CHEMBL226 P30542 Adenosine A1 receptor 93.01% 95.93%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 91.49% 88.84%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.71% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 90.17% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.16% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.38% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.53% 89.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.30% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.51% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.11% 96.38%
CHEMBL5028 O14672 ADAM10 84.52% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.73% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.50% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.44% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.17% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.56% 94.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.16% 99.23%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.95% 95.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.70% 85.31%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.81% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162923031
LOTUS LTS0028871
wikiData Q105235881