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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-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 d24441d5-7c54-45a3-b217-a0b6e2898944
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
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-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)O)C)C)C)O)OC8C(C(C(C(O8)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)C(=O)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O
InChI InChI=1S/C46H72O16/c1-21-10-15-46(41(55)56)17-16-44(6)23(24(46)18-21)8-9-28-43(5)13-12-29(42(3,4)27(43)11-14-45(28,44)7)60-40-37(62-38-34(53)32(51)30(49)22(2)58-38)36(25(48)20-57-40)61-39-35(54)33(52)31(50)26(19-47)59-39/h8,22,24-40,47-54H,1,9-20H2,2-7H3,(H,55,56)
InChI Key VXNCAFHUKMCNCK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72O16
Molecular Weight 881.10 g/mol
Exact Mass 880.48203620 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 8

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-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 + 0.7709 77.09%
Caco-2 - 0.8818 88.18%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8311 83.11%
OATP2B1 inhibitior - 0.8775 87.75%
OATP1B1 inhibitior + 0.7167 71.67%
OATP1B3 inhibitior - 0.5076 50.76%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.6872 68.72%
P-glycoprotein inhibitior + 0.7545 75.45%
P-glycoprotein substrate - 0.5914 59.14%
CYP3A4 substrate + 0.7272 72.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
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 + 0.7127 71.27%
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 - 0.9081 90.81%
Skin irritation - 0.5881 58.81%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.6924 69.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7066 70.66%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.8578 85.78%
Acute Oral Toxicity (c) III 0.7897 78.97%
Estrogen receptor binding + 0.7729 77.29%
Androgen receptor binding + 0.7279 72.79%
Thyroid receptor binding - 0.6073 60.73%
Glucocorticoid receptor binding + 0.6344 63.44%
Aromatase binding + 0.6588 65.88%
PPAR gamma + 0.7482 74.82%
Honey bee toxicity - 0.6774 67.74%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5045 50.45%
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 97.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.60% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.75% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.78% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.34% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.82% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.19% 97.09%
CHEMBL5028 O14672 ADAM10 85.48% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.03% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.46% 89.00%
CHEMBL237 P41145 Kappa opioid receptor 84.43% 98.10%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.68% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.89% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.89% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.57% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.13% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.13% 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
Larrea tridentata

Cross-Links

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PubChem 162913832
LOTUS LTS0013224
wikiData Q105298593