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10-[4-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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 39d599cb-d38e-45d3-b002-5ad830b4787f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[4-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)OC8C(C(CO8)(CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)OC8C(C(CO8)(CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI InChI=1S/C52H84O21/c1-46(2)14-16-51(45(63)64)17-15-49(6)24(25(51)18-46)8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-50(30,49)7)70-43-39(73-41-35(60)34(59)32(57)27(19-53)68-41)37(26(56)21-66-43)71-42-36(61)38(33(58)28(20-54)69-42)72-44-40(62)52(65,22-55)23-67-44/h8,25-44,53-62,65H,9-23H2,1-7H3,(H,63,64)
InChI Key RNHJWTZWGPZQOH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H84O21
Molecular Weight 1045.20 g/mol
Exact Mass 1044.55050968 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 1.50
Atomic LogP (AlogP) -0.19
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8593 85.93%
Caco-2 - 0.8817 88.17%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8538 85.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7248 72.48%
OATP1B3 inhibitior - 0.2138 21.38%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8750 87.50%
P-glycoprotein inhibitior + 0.7484 74.84%
P-glycoprotein substrate - 0.6129 61.29%
CYP3A4 substrate + 0.7332 73.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8856 88.56%
CYP3A4 inhibition - 0.9081 90.81%
CYP2C9 inhibition - 0.8652 86.52%
CYP2C19 inhibition - 0.9198 91.98%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.9086 90.86%
CYP2C8 inhibition + 0.7273 72.73%
CYP inhibitory promiscuity - 0.9357 93.57%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5124 51.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.5174 51.74%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.7040 70.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7231 72.31%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.9021 90.21%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.6491 64.91%
Acute Oral Toxicity (c) III 0.6216 62.16%
Estrogen receptor binding + 0.7884 78.84%
Androgen receptor binding + 0.7452 74.52%
Thyroid receptor binding - 0.5067 50.67%
Glucocorticoid receptor binding + 0.7062 70.62%
Aromatase binding + 0.6099 60.99%
PPAR gamma + 0.7852 78.52%
Honey bee toxicity - 0.6972 69.72%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9565 95.65%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.81% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.42% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.19% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.08% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.50% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.19% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.18% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 88.41% 95.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.37% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.57% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 86.51% 90.17%
CHEMBL2581 P07339 Cathepsin D 85.18% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.70% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.40% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.10% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.05% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.98% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.94% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.72% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.66% 92.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.03% 91.24%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.66% 86.92%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.08% 97.14%

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.
Pometia ridleyi

Cross-Links

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PubChem 73802648
LOTUS LTS0178793
wikiData Q105241338