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2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]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

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Internal ID bfa8f68f-b65c-4901-be30-d03d920b8f56
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(O6)CO)O)O)O)O)O)C)O)C)O)C
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(O6)CO)O)O)O)O)O)C)O)C)O)C
InChI InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(44)37(3,4)34(38)23(17-40(26,39)7)52-36-33(49)31(47)30(46)25(54-36)19-51-35-32(48)29(45)24(18-42)53-35/h10,21-36,42-50H,9,11-19H2,1-8H3
InChI Key CWIVWZBZQHVOQZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H70O13
Molecular Weight 771.00 g/mol
Exact Mass 770.48164228 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.76
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7395 73.95%
Caco-2 - 0.8762 87.62%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7487 74.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8343 83.43%
OATP1B3 inhibitior + 0.8885 88.85%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.5443 54.43%
P-glycoprotein inhibitior + 0.7898 78.98%
P-glycoprotein substrate - 0.6868 68.68%
CYP3A4 substrate + 0.7273 72.73%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.9226 92.26%
CYP2C9 inhibition - 0.8642 86.42%
CYP2C19 inhibition - 0.9010 90.10%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.9012 90.12%
CYP2C8 inhibition + 0.6630 66.30%
CYP inhibitory promiscuity - 0.9197 91.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5717 57.17%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.5769 57.69%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8271 82.71%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.7432 74.32%
skin sensitisation - 0.8994 89.94%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.6270 62.70%
Acute Oral Toxicity (c) I 0.6698 66.98%
Estrogen receptor binding + 0.7001 70.01%
Androgen receptor binding + 0.7263 72.63%
Thyroid receptor binding - 0.6130 61.30%
Glucocorticoid receptor binding + 0.6233 62.33%
Aromatase binding + 0.6973 69.73%
PPAR gamma + 0.7187 71.87%
Honey bee toxicity - 0.5808 58.08%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9306 93.06%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.66% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.77% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.87% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.92% 95.93%
CHEMBL1914 P06276 Butyrylcholinesterase 93.32% 95.00%
CHEMBL2996 Q05655 Protein kinase C delta 92.85% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.35% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.01% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.57% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.15% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.14% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.41% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.33% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.30% 96.61%
CHEMBL1977 P11473 Vitamin D receptor 87.09% 99.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.97% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 85.68% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.62% 96.90%
CHEMBL1871 P10275 Androgen Receptor 82.83% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.52% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.18% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.12% 97.33%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.03% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 81.02% 94.73%
CHEMBL2581 P07339 Cathepsin D 80.37% 98.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.17% 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.
Panax ginseng

Cross-Links

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PubChem 163062932
LOTUS LTS0184567
wikiData Q104971301