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6-(7,13-Dihydroxy-6,6,10,14,18-pentamethyl-17-oxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl)-6-hydroxy-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 6edf2598-14d4-43d5-aa1f-2558da2c9af1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name 6-(7,13-dihydroxy-6,6,10,14,18-pentamethyl-17-oxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl)-6-hydroxy-2-methyl-4-oxoheptanoic acid
SMILES (Canonical) CC(CC(=O)CC(C)(C1=CC(=O)C2(C1(C(C=C3C24C(O4)CC5C3(CCC(C5(C)C)O)C)O)C)C)O)C(=O)O
SMILES (Isomeric) CC(CC(=O)CC(C)(C1=CC(=O)C2(C1(C(C=C3C24C(O4)CC5C3(CCC(C5(C)C)O)C)O)C)C)O)C(=O)O
InChI InChI=1S/C30H42O8/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/h11-12,15,17,20-21,23,32-33,37H,8-10,13-14H2,1-7H3,(H,35,36)
InChI Key QZIICLRJPWBMPH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O8
Molecular Weight 530.60 g/mol
Exact Mass 530.28796829 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-(7,13-Dihydroxy-6,6,10,14,18-pentamethyl-17-oxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl)-6-hydroxy-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 - 0.6818 68.18%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7495 74.95%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8317 83.17%
OATP1B3 inhibitior + 0.9028 90.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.8118 81.18%
P-glycoprotein inhibitior + 0.5986 59.86%
P-glycoprotein substrate - 0.5143 51.43%
CYP3A4 substrate + 0.6986 69.86%
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 + 0.5739 57.39%
CYP inhibitory promiscuity - 0.9043 90.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6070 60.70%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9307 93.07%
Skin irritation + 0.5495 54.95%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4071 40.71%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5666 56.66%
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 - 0.7001 70.01%
Acute Oral Toxicity (c) I 0.5767 57.67%
Estrogen receptor binding + 0.6453 64.53%
Androgen receptor binding + 0.7386 73.86%
Thyroid receptor binding + 0.6354 63.54%
Glucocorticoid receptor binding + 0.7534 75.34%
Aromatase binding + 0.7987 79.87%
PPAR gamma + 0.6392 63.92%
Honey bee toxicity - 0.7993 79.93%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
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 98.96% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.90% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.39% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.56% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.27% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 90.19% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.31% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.01% 89.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 86.93% 88.84%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.73% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.37% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.15% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.67% 93.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.06% 96.38%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.80% 94.23%
CHEMBL5028 O14672 ADAM10 81.78% 97.50%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 80.99% 88.81%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.51% 99.23%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.43% 95.00%

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 85142613
LOTUS LTS0043894
wikiData Q104196382