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2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-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

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Internal ID 4eb0dd7f-7bd8-4cde-8613-296360ff16d0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)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)CO)O)O)O)C)O)C)C
SMILES (Isomeric) CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C
InChI InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10,21-32,37-42H,3,9,11-18H2,1-2,4-8H3
InChI Key AVXFIVJSCUOFNT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O8
Molecular Weight 620.90 g/mol
Exact Mass 620.42881887 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.10
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)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 + 0.7993 79.93%
Caco-2 - 0.8270 82.70%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6807 68.07%
OATP2B1 inhibitior - 0.5779 57.79%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior + 0.8517 85.17%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7042 70.42%
BSEP inhibitior + 0.6129 61.29%
P-glycoprotein inhibitior + 0.6523 65.23%
P-glycoprotein substrate - 0.7056 70.56%
CYP3A4 substrate + 0.7189 71.89%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.8365 83.65%
CYP2C9 inhibition - 0.7654 76.54%
CYP2C19 inhibition - 0.8412 84.12%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.8151 81.51%
CYP2C8 inhibition + 0.5961 59.61%
CYP inhibitory promiscuity - 0.8952 89.52%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7308 73.08%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.5323 53.23%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis - 0.7824 78.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8663 86.63%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8861 88.61%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.5094 50.94%
Acute Oral Toxicity (c) I 0.4547 45.47%
Estrogen receptor binding + 0.6321 63.21%
Androgen receptor binding + 0.7465 74.65%
Thyroid receptor binding - 0.5359 53.59%
Glucocorticoid receptor binding + 0.5595 55.95%
Aromatase binding + 0.7074 70.74%
PPAR gamma + 0.6661 66.61%
Honey bee toxicity - 0.5947 59.47%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9714 97.14%

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 98.59% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.37% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.72% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.80% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.51% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.54% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.11% 95.58%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.01% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.14% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.70% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.53% 93.10%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.42% 92.94%
CHEMBL259 P32245 Melanocortin receptor 4 84.18% 95.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.50% 96.21%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.65% 95.83%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.65% 82.50%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 82.62% 92.86%
CHEMBL2996 Q05655 Protein kinase C delta 81.86% 97.79%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.95% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.87% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.77% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.42% 100.00%
CHEMBL3589 P55263 Adenosine kinase 80.16% 98.05%

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 73175696
LOTUS LTS0213099
wikiData Q105270150