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6-[(17-Carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaen-6-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-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 455604e6-32dd-4cac-a159-c95180bb9fbe
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
IUPAC Name 6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaen-6-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid
SMILES (Canonical) CC12CCC(C(C1CCC3=CC4=C(C=C23)C5=C(N4)C=CC(=C5)S(=O)(=O)C6=CC7=C(C=C6)NC8=C7C=C9C(=C8)CCC1C9(CCC(C1(C)C(=O)O)O)C)(C)C(=O)O)O
SMILES (Isomeric) CC12CCC(C(C1CCC3=CC4=C(C=C23)C5=C(N4)C=CC(=C5)S(=O)(=O)C6=CC7=C(C=C6)NC8=C7C=C9C(=C8)CCC1C9(CCC(C1(C)C(=O)O)O)C)(C)C(=O)O)O
InChI InChI=1S/C46H48N2O8S/c1-43-15-13-39(49)45(3,41(51)52)37(43)11-5-23-17-35-29(21-31(23)43)27-19-25(7-9-33(27)47-35)57(55,56)26-8-10-34-28(20-26)30-22-32-24(18-36(30)48-34)6-12-38-44(32,2)16-14-40(50)46(38,4)42(53)54/h7-10,17-22,37-40,47-50H,5-6,11-16H2,1-4H3,(H,51,52)(H,53,54)
InChI Key RVJXPFRHRQFKKH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H48N2O8S
Molecular Weight 788.90 g/mol
Exact Mass 788.31313767 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 9.10
Atomic LogP (AlogP) 7.92
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(17-Carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaen-6-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-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 + 0.9646 96.46%
Caco-2 - 0.8510 85.10%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.3895 38.95%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.8918 89.18%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6321 63.21%
BSEP inhibitior + 0.9914 99.14%
P-glycoprotein inhibitior + 0.7747 77.47%
P-glycoprotein substrate - 0.5580 55.80%
CYP3A4 substrate + 0.6451 64.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8329 83.29%
CYP3A4 inhibition + 0.5279 52.79%
CYP2C9 inhibition - 0.7606 76.06%
CYP2C19 inhibition - 0.6888 68.88%
CYP2D6 inhibition - 0.8863 88.63%
CYP1A2 inhibition - 0.6903 69.03%
CYP2C8 inhibition + 0.5089 50.89%
CYP inhibitory promiscuity - 0.8499 84.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6200 62.00%
Carcinogenicity (trinary) Non-required 0.5866 58.66%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.7630 76.30%
Skin corrosion - 0.9086 90.86%
Ames mutagenesis - 0.7337 73.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7359 73.59%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8513 85.13%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8099 80.99%
Acute Oral Toxicity (c) III 0.5798 57.98%
Estrogen receptor binding + 0.8023 80.23%
Androgen receptor binding + 0.7856 78.56%
Thyroid receptor binding + 0.6647 66.47%
Glucocorticoid receptor binding + 0.7490 74.90%
Aromatase binding + 0.5744 57.44%
PPAR gamma + 0.7485 74.85%
Honey bee toxicity - 0.9054 90.54%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9950 99.50%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.81% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.14% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.61% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.34% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.15% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.68% 96.38%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.59% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.44% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 92.04% 98.59%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.90% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.21% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.47% 99.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.72% 91.71%
CHEMBL2581 P07339 Cathepsin D 85.71% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.82% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.15% 97.09%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.64% 90.71%
CHEMBL1952 P04818 Thymidylate synthase 83.31% 93.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.66% 95.89%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 81.31% 94.05%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.30% 93.99%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.25% 90.71%

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.
There are no matching plants.

Cross-Links

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PubChem 139585592
LOTUS LTS0039169
wikiData Q77479579