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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(13),2,4,6,8,11-hexaen-12-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 a6c6e237-6180-4ed1-b45e-7e3201c44af5
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(13),2,4,6,8,11-hexaen-12-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=C7C(=CC8=C6CCC9C8(CCC(C9(C)C(=O)O)O)C)C1=CC=CC=C1N7)(C)C(=O)O)O
SMILES (Isomeric) CC12CCC(C(C1CCC3=CC4=C(C=C23)C5=C(N4)C=CC(=C5)S(=O)(=O)C6=C7C(=CC8=C6CCC9C8(CCC(C9(C)C(=O)O)O)C)C1=CC=CC=C1N7)(C)C(=O)O)O
InChI InChI=1S/C46H48N2O8S/c1-43-17-15-37(49)45(3,41(51)52)35(43)13-9-23-19-34-28(21-30(23)43)27-20-24(10-12-33(27)47-34)57(55,56)40-26-11-14-36-44(2,18-16-38(50)46(36,4)42(53)54)31(26)22-29-25-7-5-6-8-32(25)48-39(29)40/h5-8,10,12,19-22,35-38,47-50H,9,11,13-18H2,1-4H3,(H,51,52)(H,53,54)
InChI Key JUHALZHBXHSBMH-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(13),2,4,6,8,11-hexaen-12-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 + 0.9601 96.01%
Caco-2 - 0.8417 84.17%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4116 41.16%
OATP2B1 inhibitior + 0.5684 56.84%
OATP1B1 inhibitior + 0.8691 86.91%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6321 63.21%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8012 80.12%
P-glycoprotein substrate + 0.5545 55.45%
CYP3A4 substrate + 0.7148 71.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8578 85.78%
CYP3A4 inhibition + 0.5956 59.56%
CYP2C9 inhibition - 0.7648 76.48%
CYP2C19 inhibition - 0.6806 68.06%
CYP2D6 inhibition - 0.8885 88.85%
CYP1A2 inhibition - 0.6916 69.16%
CYP2C8 inhibition + 0.7489 74.89%
CYP inhibitory promiscuity - 0.8433 84.33%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6200 62.00%
Carcinogenicity (trinary) Non-required 0.5786 57.86%
Eye corrosion - 0.9802 98.02%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.7659 76.59%
Skin corrosion - 0.9103 91.03%
Ames mutagenesis + 0.5026 50.26%
Human Ether-a-go-go-Related Gene inhibition + 0.7077 70.77%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8516 85.16%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8914 89.14%
Acute Oral Toxicity (c) III 0.5779 57.79%
Estrogen receptor binding + 0.8087 80.87%
Androgen receptor binding + 0.7634 76.34%
Thyroid receptor binding + 0.6698 66.98%
Glucocorticoid receptor binding + 0.7798 77.98%
Aromatase binding + 0.6193 61.93%
PPAR gamma + 0.7271 72.71%
Honey bee toxicity - 0.8159 81.59%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9947 99.47%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.54% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.57% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 95.24% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.17% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.56% 89.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.15% 85.31%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.63% 93.03%
CHEMBL2581 P07339 Cathepsin D 91.25% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.82% 99.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.66% 91.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.17% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.16% 93.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.71% 92.94%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 86.21% 90.71%
CHEMBL4302 P08183 P-glycoprotein 1 85.16% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.04% 97.09%
CHEMBL2535 P11166 Glucose transporter 82.66% 98.75%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.51% 95.00%
CHEMBL1951 P21397 Monoamine oxidase A 82.17% 91.49%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 81.62% 94.05%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.50% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.57% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.49% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 80.21% 92.97%

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.
Salvia limbata

Cross-Links

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PubChem 139586887
LOTUS LTS0089183
wikiData Q105375375