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[10-[5-Hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

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 94e73f70-4ca3-4c6e-bfa9-79c7b115f621
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives
IUPAC Name [10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)OC(=O)C8C(C(C(C(O8)CO)O)O)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)OC(=O)C8C(C(C(C(O8)CO)O)O)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
InChI InChI=1S/C52H82O21/c1-22-10-15-52(73-44(65)42-38(62)36(60)33(57)27(19-53)68-42)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-47-43(72-45-39(63)35(59)32(56)23(2)67-45)41(26(55)21-66-47)71-46-40(64)37(61)34(58)28(20-54)69-46/h8,23,25-43,45-47,53-64H,1,9-21H2,2-7H3
InChI Key ZMDXTVZRZWGPDU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H82O21
Molecular Weight 1043.20 g/mol
Exact Mass 1042.53485962 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -1.04
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10-[5-Hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7709 77.09%
Caco-2 - 0.8825 88.25%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8311 83.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7380 73.80%
OATP1B3 inhibitior - 0.5076 50.76%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.9206 92.06%
P-glycoprotein inhibitior + 0.7482 74.82%
P-glycoprotein substrate + 0.5095 50.95%
CYP3A4 substrate + 0.7381 73.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8800 88.00%
CYP3A4 inhibition - 0.8823 88.23%
CYP2C9 inhibition - 0.8494 84.94%
CYP2C19 inhibition - 0.8753 87.53%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.8738 87.38%
CYP2C8 inhibition + 0.7618 76.18%
CYP inhibitory promiscuity - 0.9674 96.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6456 64.56%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.5881 58.81%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.6395 63.95%
Human Ether-a-go-go-Related Gene inhibition + 0.7999 79.99%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9500 95.00%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.8747 87.47%
Acute Oral Toxicity (c) III 0.7897 78.97%
Estrogen receptor binding + 0.7763 77.63%
Androgen receptor binding + 0.7483 74.83%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7344 73.44%
Aromatase binding + 0.6434 64.34%
PPAR gamma + 0.7970 79.70%
Honey bee toxicity - 0.6483 64.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5145 51.45%
Fish aquatic toxicity + 0.9697 96.97%

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 97.99% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.69% 96.09%
CHEMBL237 P41145 Kappa opioid receptor 92.07% 98.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.71% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.98% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.43% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 83.88% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.78% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.57% 97.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.49% 89.00%
CHEMBL5028 O14672 ADAM10 82.99% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.73% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.82% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.42% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.66% 100.00%

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.
Guaiacum officinale

Cross-Links

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PubChem 162958309
LOTUS LTS0060322
wikiData Q105379379