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2-[6-[3-hydroxy-4,4,10,13,14-pentamethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-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 4aeafcd8-76c9-4976-aca8-ae0ec6a76389
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[6-[3-hydroxy-4,4,10,13,14-pentamethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC(CC(C)C2CCC3(C2(CC(C4C3=CCC5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C=C(C)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC(CC(C)C2CCC3(C2(CC(C4C3=CCC5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C=C(C)C)O)O)O
InChI InChI=1S/C42H70O12/c1-20(2)16-23(52-37-35(49)33(47)31(45)22(4)51-37)17-21(3)24-12-15-41(8)25-10-11-28-39(5,6)29(44)13-14-40(28,7)30(25)26(18-42(24,41)9)53-38-36(50)34(48)32(46)27(19-43)54-38/h10,16,21-24,26-38,43-50H,11-15,17-19H2,1-9H3
InChI Key XFXHBNMDIFAEJZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O12
Molecular Weight 767.00 g/mol
Exact Mass 766.48672766 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-[3-hydroxy-4,4,10,13,14-pentamethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-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 + 0.8256 82.56%
Caco-2 - 0.8631 86.31%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7773 77.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8466 84.66%
OATP1B3 inhibitior - 0.2330 23.30%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6746 67.46%
P-glycoprotein inhibitior + 0.7482 74.82%
P-glycoprotein substrate + 0.5282 52.82%
CYP3A4 substrate + 0.7199 71.99%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9133 91.33%
CYP2C9 inhibition - 0.8534 85.34%
CYP2C19 inhibition - 0.9260 92.60%
CYP2D6 inhibition - 0.9372 93.72%
CYP1A2 inhibition - 0.8969 89.69%
CYP2C8 inhibition + 0.7337 73.37%
CYP inhibitory promiscuity - 0.9163 91.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6139 61.39%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.5214 52.14%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.7314 73.14%
Human Ether-a-go-go-Related Gene inhibition + 0.8016 80.16%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7449 74.49%
skin sensitisation - 0.9037 90.37%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8559 85.59%
Acute Oral Toxicity (c) III 0.5437 54.37%
Estrogen receptor binding + 0.6948 69.48%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding - 0.5258 52.58%
Glucocorticoid receptor binding + 0.6335 63.35%
Aromatase binding + 0.6549 65.49%
PPAR gamma + 0.7269 72.69%
Honey bee toxicity - 0.6223 62.23%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9410 94.10%

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 99.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.84% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.26% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 92.59% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 92.12% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.71% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.23% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.03% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.39% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.01% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.82% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.61% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.11% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.44% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.31% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.50% 97.36%
CHEMBL237 P41145 Kappa opioid receptor 81.53% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.42% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.86% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.31% 94.45%

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.
Rhoiptelea chiliantha

Cross-Links

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PubChem 73821510
LOTUS LTS0099000
wikiData Q105327360