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Methyl 10,22,23-trihydroxy-21-(1-hydroxyethyl)-2,5,8,14-tetramethyl-18-oxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-7,16-diene-11-carboxylate

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 4e3addc1-e842-4e84-a2ed-bc70e3ed92bc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
IUPAC Name methyl 10,22,23-trihydroxy-21-(1-hydroxyethyl)-2,5,8,14-tetramethyl-18-oxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-7,16-diene-11-carboxylate
SMILES (Canonical) CC1=CCC2(CCC3(C4C(C(C5(COC(=O)C=CC5C4(CCC3(C2(C1)O)C(=O)OC)C)C(C)O)O)O)C)C
SMILES (Isomeric) CC1=CCC2(CCC3(C4C(C(C5(COC(=O)C=CC5C4(CCC3(C2(C1)O)C(=O)OC)C)C(C)O)O)O)C)C
InChI InChI=1S/C30H44O8/c1-17-9-10-25(3)11-13-27(5)22-21(33)23(34)28(18(2)31)16-38-20(32)8-7-19(28)26(22,4)12-14-29(27,24(35)37-6)30(25,36)15-17/h7-9,18-19,21-23,31,33-34,36H,10-16H2,1-6H3
InChI Key HRMXSRHLUOTLBH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O8
Molecular Weight 532.70 g/mol
Exact Mass 532.30361836 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 10,22,23-trihydroxy-21-(1-hydroxyethyl)-2,5,8,14-tetramethyl-18-oxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-7,16-diene-11-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8946 89.46%
Caco-2 - 0.7072 70.72%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7365 73.65%
OATP2B1 inhibitior - 0.8646 86.46%
OATP1B1 inhibitior + 0.8704 87.04%
OATP1B3 inhibitior + 0.9175 91.75%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7064 70.64%
BSEP inhibitior + 0.9801 98.01%
P-glycoprotein inhibitior + 0.6351 63.51%
P-glycoprotein substrate + 0.6469 64.69%
CYP3A4 substrate + 0.7126 71.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9073 90.73%
CYP3A4 inhibition - 0.8016 80.16%
CYP2C9 inhibition - 0.7782 77.82%
CYP2C19 inhibition - 0.8224 82.24%
CYP2D6 inhibition - 0.9465 94.65%
CYP1A2 inhibition - 0.7587 75.87%
CYP2C8 inhibition - 0.5660 56.60%
CYP inhibitory promiscuity - 0.9776 97.76%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6729 67.29%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9327 93.27%
Skin irritation - 0.5840 58.40%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7189 71.89%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5301 53.01%
skin sensitisation - 0.8791 87.91%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6501 65.01%
Acute Oral Toxicity (c) III 0.3973 39.73%
Estrogen receptor binding + 0.7085 70.85%
Androgen receptor binding + 0.7490 74.90%
Thyroid receptor binding + 0.5629 56.29%
Glucocorticoid receptor binding + 0.7354 73.54%
Aromatase binding + 0.8048 80.48%
PPAR gamma + 0.5465 54.65%
Honey bee toxicity - 0.7533 75.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9755 97.55%

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 98.89% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.34% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.15% 96.38%
CHEMBL2581 P07339 Cathepsin D 96.85% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.59% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.28% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.82% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.41% 95.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.53% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.01% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.45% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.91% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 86.86% 90.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.86% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.31% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.87% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.51% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.88% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.38% 94.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.31% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.18% 93.03%
CHEMBL5028 O14672 ADAM10 83.12% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.07% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.81% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.71% 91.24%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.71% 96.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.76% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.53% 100.00%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 81.41% 98.57%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.93% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 80.60% 92.50%

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.
Galphimia glauca

Cross-Links

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PubChem 72758980
LOTUS LTS0125177
wikiData Q104168321