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2-(hydroxymethyl)-6-[6-methyl-2-(2,3,12-trihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-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 32ccc78b-1384-4d03-81be-d6cd2dfcd81f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-(hydroxymethyl)-6-[6-methyl-2-(2,3,12-trihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1(C(CC3C2CCC4C3(CC(C(C4(C)C)O)O)C)O)C)C)OC5C(C(C(C(O5)CO)O)O)O)C
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1(C(CC3C2CCC4C3(CC(C(C4(C)C)O)O)C)O)C)C)OC5C(C(C(C(O5)CO)O)O)O)C
InChI InChI=1S/C36H62O9/c1-19(2)10-9-14-35(7,45-31-29(42)28(41)27(40)23(18-37)44-31)25-13-15-34(6)20-11-12-24-32(3,4)30(43)22(38)17-33(24,5)21(20)16-26(39)36(25,34)8/h10,20-31,37-43H,9,11-18H2,1-8H3
InChI Key RUVWABZVHJXINJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O9
Molecular Weight 638.90 g/mol
Exact Mass 638.43938355 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.30
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(hydroxymethyl)-6-[6-methyl-2-(2,3,12-trihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-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 + 0.8156 81.56%
Caco-2 - 0.8448 84.48%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7286 72.86%
OATP2B1 inhibitior - 0.7205 72.05%
OATP1B1 inhibitior + 0.8375 83.75%
OATP1B3 inhibitior + 0.8549 85.49%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6542 65.42%
BSEP inhibitior - 0.6515 65.15%
P-glycoprotein inhibitior + 0.7034 70.34%
P-glycoprotein substrate - 0.6544 65.44%
CYP3A4 substrate + 0.7115 71.15%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.8866 88.66%
CYP2C9 inhibition - 0.7986 79.86%
CYP2C19 inhibition - 0.8784 87.84%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.8288 82.88%
CYP2C8 inhibition + 0.6361 63.61%
CYP inhibitory promiscuity - 0.8889 88.89%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7170 71.70%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9227 92.27%
Skin irritation - 0.5508 55.08%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.6795 67.95%
Human Ether-a-go-go-Related Gene inhibition + 0.8371 83.71%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.8969 89.69%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8088 80.88%
Acute Oral Toxicity (c) I 0.4826 48.26%
Estrogen receptor binding + 0.5972 59.72%
Androgen receptor binding + 0.7444 74.44%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6072 60.72%
Aromatase binding + 0.6898 68.98%
PPAR gamma + 0.6527 65.27%
Honey bee toxicity - 0.6371 63.71%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9437 94.37%

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 98.87% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.18% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.30% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.29% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.00% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.83% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.75% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.21% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.05% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 87.71% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.80% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.55% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 84.37% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.04% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.98% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.89% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.17% 86.33%
CHEMBL259 P32245 Melanocortin receptor 4 83.13% 95.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.10% 91.24%
CHEMBL226 P30542 Adenosine A1 receptor 83.03% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.94% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.03% 92.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.80% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.27% 92.86%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.23% 96.21%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.17% 100.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.15% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 80.07% 94.73%

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.
Gynostemma pentaphyllum

Cross-Links

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PubChem 163010032
LOTUS LTS0153184
wikiData Q105245841