PlantaeDB Logo
Login Sign-up

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]-6-(hydroxymethyl)oxane-3,4,5-triol

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

Top
Internal ID 0a089f7b-6698-4632-a4c4-7f4ae6717a66
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]-6-(hydroxymethyl)oxane-3,4,5-triol
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)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)O)C
InChI InChI=1S/C36H62O8/c1-19-26-20-9-10-23-32(4)13-12-25(44-30-29(41)28(40)27(39)21(18-37)43-30)31(2,3)22(32)11-14-34(23,6)35(20,7)17-24(38)33(26,5)15-16-36(19,8)42/h19-30,37-42H,9-18H2,1-8H3
InChI Key HJFTZJSCUVJHJM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H62O8
Molecular Weight 622.90 g/mol
Exact Mass 622.44446893 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.01
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
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]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6128 61.28%
Caco-2 - 0.8346 83.46%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7110 71.10%
OATP2B1 inhibitior - 0.7192 71.92%
OATP1B1 inhibitior + 0.8647 86.47%
OATP1B3 inhibitior + 0.8460 84.60%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6542 65.42%
BSEP inhibitior - 0.8785 87.85%
P-glycoprotein inhibitior + 0.7118 71.18%
P-glycoprotein substrate - 0.7719 77.19%
CYP3A4 substrate + 0.7235 72.35%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8352 83.52%
CYP3A4 inhibition - 0.8514 85.14%
CYP2C9 inhibition - 0.8571 85.71%
CYP2C19 inhibition - 0.8784 87.84%
CYP2D6 inhibition - 0.9627 96.27%
CYP1A2 inhibition - 0.8201 82.01%
CYP2C8 inhibition + 0.5957 59.57%
CYP inhibitory promiscuity - 0.9680 96.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7501 75.01%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.7136 71.36%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6968 69.68%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7906 79.06%
skin sensitisation - 0.9199 91.99%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8817 88.17%
Acute Oral Toxicity (c) III 0.5400 54.00%
Estrogen receptor binding + 0.5425 54.25%
Androgen receptor binding + 0.7201 72.01%
Thyroid receptor binding - 0.5752 57.52%
Glucocorticoid receptor binding + 0.5465 54.65%
Aromatase binding + 0.6411 64.11%
PPAR gamma + 0.6079 60.79%
Honey bee toxicity - 0.6775 67.75%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8267 82.67%

Targets

Top

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 97.05% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.23% 97.25%
CHEMBL204 P00734 Thrombin 94.23% 96.01%
CHEMBL226 P30542 Adenosine A1 receptor 93.38% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.69% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.70% 96.61%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.74% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.61% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.87% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.93% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.46% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.19% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.15% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.75% 91.24%
CHEMBL3589 P55263 Adenosine kinase 84.73% 98.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.67% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.64% 92.86%
CHEMBL237 P41145 Kappa opioid receptor 83.99% 98.10%
CHEMBL2996 Q05655 Protein kinase C delta 83.30% 97.79%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.38% 95.36%
CHEMBL1871 P10275 Androgen Receptor 82.30% 96.43%
CHEMBL2581 P07339 Cathepsin D 82.28% 98.95%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.85% 99.17%
CHEMBL4302 P08183 P-glycoprotein 1 80.97% 92.98%
CHEMBL259 P32245 Melanocortin receptor 4 80.09% 95.38%

Plants that contains it

Top
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

Top
PubChem 162893309
LOTUS LTS0178782
wikiData Q105029218