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2-[2-[2-(3,6-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-7-hydroxy-6-methylhept-5-en-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 af1c08c9-614b-45fe-a3d6-504e29427567
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[2-[2-(3,6-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-7-hydroxy-6-methylhept-5-en-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C)(CCC=C(C)CO)C3CCC4(C3CCC5C4(CC(C6C5(CCC(C6(C)C)O)C)O)C)C)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C)(CCC=C(C)CO)C3CCC4(C3CCC5C4(CC(C6C5(CCC(C6(C)C)O)C)O)C)C)CO)O)O)O)O)O
InChI InChI=1S/C42H72O13/c1-21(19-43)10-9-15-42(8,55-37-34(32(50)30(48)26(20-44)53-37)54-36-33(51)31(49)29(47)22(2)52-36)24-13-17-40(6)23(24)11-12-27-39(5)16-14-28(46)38(3,4)35(39)25(45)18-41(27,40)7/h10,22-37,43-51H,9,11-20H2,1-8H3
InChI Key RQVBUZWJUKTKKF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O13
Molecular Weight 785.00 g/mol
Exact Mass 784.49729235 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.15
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-[2-[2-(3,6-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-7-hydroxy-6-methylhept-5-en-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 + 0.6877 68.77%
Caco-2 - 0.8794 87.94%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7251 72.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8485 84.85%
OATP1B3 inhibitior + 0.8189 81.89%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5438 54.38%
P-glycoprotein inhibitior + 0.7698 76.98%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7360 73.60%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9502 95.02%
CYP2C9 inhibition - 0.8671 86.71%
CYP2C19 inhibition - 0.9036 90.36%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.9057 90.57%
CYP2C8 inhibition + 0.6696 66.96%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6474 64.74%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.5956 59.56%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.8140 81.40%
Human Ether-a-go-go-Related Gene inhibition + 0.8335 83.35%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6210 62.10%
skin sensitisation - 0.8991 89.91%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9150 91.50%
Acute Oral Toxicity (c) I 0.5677 56.77%
Estrogen receptor binding + 0.7027 70.27%
Androgen receptor binding + 0.7474 74.74%
Thyroid receptor binding - 0.5786 57.86%
Glucocorticoid receptor binding + 0.6139 61.39%
Aromatase binding + 0.6802 68.02%
PPAR gamma + 0.7224 72.24%
Honey bee toxicity - 0.5655 56.55%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9172 91.72%

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 98.79% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.02% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.75% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.24% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.32% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.88% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.80% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.71% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.10% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.08% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 89.22% 91.49%
CHEMBL2581 P07339 Cathepsin D 88.97% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.17% 89.00%
CHEMBL325 Q13547 Histone deacetylase 1 87.74% 95.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.37% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 86.46% 94.75%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 85.40% 97.88%
CHEMBL3589 P55263 Adenosine kinase 85.06% 98.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.11% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.73% 96.38%
CHEMBL259 P32245 Melanocortin receptor 4 81.93% 95.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.88% 92.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.06% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.40% 97.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.05% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.00% 96.90%

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.
Actinostemma tenerum

Cross-Links

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PubChem 73814541
LOTUS LTS0157327
wikiData Q105243736