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2-methyl-6-[2-methyl-6-[4,4,10,13,14-pentamethyl-1,3-bis[[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]hept-2-en-4-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 f9d53820-8bb5-4f4f-8d84-30bd45a163ff
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-methyl-6-[2-methyl-6-[4,4,10,13,14-pentamethyl-1,3-bis[[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]hept-2-en-4-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC(CC(C)C2CCC3(C2(CCC4C3=CCC5C4(C(CC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C=C(C)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC(CC(C)C2CCC3(C2(CCC4C3=CCC5C4(C(CC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C=C(C)C)O)O)O
InChI InChI=1S/C48H80O17/c1-21(2)16-24(61-42-39(57)36(54)33(51)23(4)60-42)17-22(3)25-12-14-47(8)26-10-11-30-45(5,6)31(64-43-40(58)37(55)34(52)28(19-49)62-43)18-32(48(30,9)27(26)13-15-46(25,47)7)65-44-41(59)38(56)35(53)29(20-50)63-44/h10,16,22-25,27-44,49-59H,11-15,17-20H2,1-9H3
InChI Key BJEFYRIYFRVJEK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O17
Molecular Weight 929.10 g/mol
Exact Mass 928.53955108 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 0.78
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-methyl-6-[2-methyl-6-[4,4,10,13,14-pentamethyl-1,3-bis[[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]hept-2-en-4-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 + 0.7122 71.22%
Caco-2 - 0.8833 88.33%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8033 80.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7985 79.85%
OATP1B3 inhibitior - 0.3092 30.92%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7418 74.18%
P-glycoprotein inhibitior + 0.7535 75.35%
P-glycoprotein substrate + 0.5503 55.03%
CYP3A4 substrate + 0.7056 70.56%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9631 96.31%
CYP2C9 inhibition - 0.8699 86.99%
CYP2C19 inhibition - 0.9059 90.59%
CYP2D6 inhibition - 0.9376 93.76%
CYP1A2 inhibition - 0.8883 88.83%
CYP2C8 inhibition + 0.7516 75.16%
CYP inhibitory promiscuity - 0.9012 90.12%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6129 61.29%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.6298 62.98%
Skin corrosion - 0.9462 94.62%
Ames mutagenesis - 0.7961 79.61%
Human Ether-a-go-go-Related Gene inhibition + 0.8177 81.77%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7749 77.49%
skin sensitisation - 0.9020 90.20%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.7750 77.50%
Acute Oral Toxicity (c) III 0.6471 64.71%
Estrogen receptor binding + 0.7854 78.54%
Androgen receptor binding + 0.7546 75.46%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6942 69.42%
Aromatase binding + 0.6513 65.13%
PPAR gamma + 0.7713 77.13%
Honey bee toxicity - 0.6229 62.29%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9499 94.99%

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 99.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.82% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.49% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.13% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.75% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.55% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 91.85% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.67% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.57% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 88.09% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.58% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.00% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.78% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.45% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.34% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.32% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.83% 93.56%

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 85221139
LOTUS LTS0235360
wikiData Q104937002