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[2-[(8,11-Dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 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 0cd25447-9016-4c26-89d5-5d85eac10b04
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [2-[(8,11-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
SMILES (Canonical) CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CCC1(C)O)C)O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)OS(=O)(=O)O)C
SMILES (Isomeric) CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CCC1(C)O)C)O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)OS(=O)(=O)O)C
InChI InChI=1S/C36H62O11S/c1-19-26-20-9-10-23-32(4)13-12-25(46-30-29(47-48(42,43)44)28(40)27(39)21(18-37)45-30)31(2,3)22(32)11-14-34(23,6)35(20,7)17-24(38)33(26,5)15-16-36(19,8)41/h19-30,37-41H,9-18H2,1-8H3,(H,42,43,44)
InChI Key CLDZAMTYMBBEIK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O11S
Molecular Weight 702.90 g/mol
Exact Mass 702.40128396 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.84
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[(8,11-Dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 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 + 0.6993 69.93%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4868 48.68%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8476 84.76%
OATP1B3 inhibitior + 0.9163 91.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8585 85.85%
P-glycoprotein inhibitior + 0.7571 75.71%
P-glycoprotein substrate - 0.6255 62.55%
CYP3A4 substrate + 0.7360 73.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8560 85.60%
CYP3A4 inhibition - 0.8424 84.24%
CYP2C9 inhibition - 0.7963 79.63%
CYP2C19 inhibition - 0.7445 74.45%
CYP2D6 inhibition - 0.8886 88.86%
CYP1A2 inhibition - 0.7442 74.42%
CYP2C8 inhibition + 0.5757 57.57%
CYP inhibitory promiscuity - 0.9533 95.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.6465 64.65%
Eye corrosion - 0.9667 96.67%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.7678 76.78%
Skin corrosion - 0.8860 88.60%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6732 67.32%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.6183 61.83%
skin sensitisation - 0.8390 83.90%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.9490 94.90%
Acute Oral Toxicity (c) III 0.6055 60.55%
Estrogen receptor binding + 0.5760 57.60%
Androgen receptor binding + 0.7336 73.36%
Thyroid receptor binding - 0.6027 60.27%
Glucocorticoid receptor binding + 0.6149 61.49%
Aromatase binding + 0.6636 66.36%
PPAR gamma + 0.6723 67.23%
Honey bee toxicity - 0.6332 63.32%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9652 96.52%

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
CHEMBL204 P00734 Thrombin 98.23% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.32% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.26% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.53% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.27% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.84% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.72% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.11% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.04% 96.61%
CHEMBL2581 P07339 Cathepsin D 88.97% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.74% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.04% 91.24%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 87.89% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.89% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.64% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 87.24% 92.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.57% 95.83%
CHEMBL1871 P10275 Androgen Receptor 83.38% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.03% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.98% 94.33%
CHEMBL4302 P08183 P-glycoprotein 1 81.17% 92.98%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.15% 92.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.87% 97.14%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.85% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 80.40% 95.38%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.38% 99.18%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.00% 96.77%

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.
Eclipta prostrata

Cross-Links

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PubChem 162991950
LOTUS LTS0230032
wikiData Q104963260