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[(1S,3R,6S,7R,8R,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-7-(sulfooxymethyl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate

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 d0befe47-2ab5-4358-b2fe-8ccd0f3571f9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,3R,6S,7R,8R,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-7-(sulfooxymethyl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate
SMILES (Canonical) CC(CC(=O)C=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)COS(=O)(=O)O)OS(=O)(=O)O)C)C
SMILES (Isomeric) C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)COS(=O)(=O)O)OS(=O)(=O)O)C)C
InChI InChI=1S/C30H48O9S2/c1-19(2)15-21(31)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-38-40(32,33)34)25(39-41(35,36)37)10-12-29(23)17-30(24,29)14-13-27(22,28)5/h15,20,22-25H,7-14,16-18H2,1-6H3,(H,32,33,34)(H,35,36,37)/t20-,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1
InChI Key GQPWURSJMXLUAW-PAEBMLBLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O9S2
Molecular Weight 616.80 g/mol
Exact Mass 616.27397545 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.97
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,6S,7R,8R,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-7-(sulfooxymethyl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9773 97.73%
Caco-2 - 0.7960 79.60%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5822 58.22%
OATP2B1 inhibitior - 0.5628 56.28%
OATP1B1 inhibitior + 0.8641 86.41%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8647 86.47%
BSEP inhibitior + 0.8449 84.49%
P-glycoprotein inhibitior + 0.7033 70.33%
P-glycoprotein substrate + 0.5155 51.55%
CYP3A4 substrate + 0.6841 68.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8644 86.44%
CYP3A4 inhibition - 0.9259 92.59%
CYP2C9 inhibition - 0.7505 75.05%
CYP2C19 inhibition - 0.7500 75.00%
CYP2D6 inhibition - 0.8756 87.56%
CYP1A2 inhibition - 0.7668 76.68%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.6773 67.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.6109 61.09%
Eye corrosion - 0.9796 97.96%
Eye irritation - 0.9159 91.59%
Skin irritation - 0.7586 75.86%
Skin corrosion - 0.8663 86.63%
Ames mutagenesis - 0.5428 54.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7376 73.76%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5281 52.81%
skin sensitisation - 0.8287 82.87%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6765 67.65%
Acute Oral Toxicity (c) III 0.5821 58.21%
Estrogen receptor binding + 0.7229 72.29%
Androgen receptor binding + 0.7943 79.43%
Thyroid receptor binding - 0.5212 52.12%
Glucocorticoid receptor binding + 0.7458 74.58%
Aromatase binding + 0.7365 73.65%
PPAR gamma + 0.6584 65.84%
Honey bee toxicity - 0.6659 66.59%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.90% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.29% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.05% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.46% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.86% 97.25%
CHEMBL284 P27487 Dipeptidyl peptidase IV 91.73% 95.69%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.44% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.07% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.99% 91.11%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.65% 97.47%
CHEMBL340 P08684 Cytochrome P450 3A4 88.55% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.40% 94.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.61% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.82% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.47% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.41% 89.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.62% 82.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.28% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.94% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.49% 95.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.42% 94.66%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.36% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.09% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.96% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.74% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.51% 97.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.11% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.60% 100.00%

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 9986308
LOTUS LTS0261258
wikiData Q105015523