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6-[[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-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 43d8c3f7-bafa-4138-91e2-918004ac0c87
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-[[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(CC2C(CCC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C)C(C1)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) CC1(CC2C(CCC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C)C(C1)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI InChI=1S/C47H72O20/c1-43(2)15-20-19(21(16-43)38(59)67-40-34(56)30(52)29(51)24(17-48)63-40)9-13-45(4)22(20)7-8-25-44(3)12-11-27(47(6,42(60)61)26(44)10-14-46(25,45)5)64-41-36(32(54)31(53)35(65-41)37(57)58)66-39-33(55)28(50)23(49)18-62-39/h7,19-21,23-36,39-41,48-56H,8-18H2,1-6H3,(H,57,58)(H,60,61)
InChI Key VMAYMNVJZYKARL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H72O20
Molecular Weight 957.10 g/mol
Exact Mass 956.46169468 g/mol
Topological Polar Surface Area (TPSA) 329.00 Ų
XlogP 1.60
Atomic LogP (AlogP) -0.21
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-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 + 0.7601 76.01%
Caco-2 - 0.8820 88.20%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7762 77.62%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8281 82.81%
P-glycoprotein inhibitior + 0.7496 74.96%
P-glycoprotein substrate - 0.5212 52.12%
CYP3A4 substrate + 0.7339 73.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7913 79.13%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6965 69.65%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7341 73.41%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8392 83.92%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.8010 80.10%
Androgen receptor binding + 0.7511 75.11%
Thyroid receptor binding - 0.5740 57.40%
Glucocorticoid receptor binding + 0.7445 74.45%
Aromatase binding + 0.6400 64.00%
PPAR gamma + 0.7944 79.44%
Honey bee toxicity - 0.6381 63.81%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9585 95.85%

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 98.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.07% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.55% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.48% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.20% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.05% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.05% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 86.00% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.61% 100.00%
CHEMBL2581 P07339 Cathepsin D 84.45% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 84.37% 91.19%
CHEMBL5028 O14672 ADAM10 84.34% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.79% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 83.30% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.65% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.11% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.53% 91.07%
CHEMBL237 P41145 Kappa opioid receptor 81.48% 98.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.08% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 80.73% 92.50%

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.
Climacoptera turcomanica

Cross-Links

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PubChem 163106308
LOTUS LTS0246714
wikiData Q105288872