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[22-Hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-oxahexacyclo[12.11.0.02,11.05,10.015,23.018,23]pentacos-14-en-8-yl] acetate

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 99ba4662-1c45-4cea-871d-2efda1086af1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [22-hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-oxahexacyclo[12.11.0.02,11.05,10.015,23.018,23]pentacos-14-en-8-yl] acetate
SMILES (Canonical) CC1COC(C23C1CC(=O)C2=C4CCC5C(C4(CC3)C)(CCC6C5(CC(C(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C)C)C)O
SMILES (Isomeric) CC1COC(C23C1CC(=O)C2=C4CCC5C(C4(CC3)C)(CCC6C5(CC(C(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C)C)C)O
InChI InChI=1S/C38H58O11/c1-18-17-46-33(45)38-13-12-36(6)20(27(38)22(41)14-21(18)38)8-9-26-35(5)15-23(47-19(2)40)31(34(3,4)25(35)10-11-37(26,36)7)49-32-30(44)29(43)28(42)24(16-39)48-32/h18,21,23-26,28-33,39,42-45H,8-17H2,1-7H3
InChI Key PZQDGCARUUOFKS-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H58O11
Molecular Weight 690.90 g/mol
Exact Mass 690.39791266 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.02
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [22-Hydroxy-1,2,6,6,10,19-hexamethyl-16-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-oxahexacyclo[12.11.0.02,11.05,10.015,23.018,23]pentacos-14-en-8-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7657 76.57%
Caco-2 - 0.8676 86.76%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8869 88.69%
OATP2B1 inhibitior - 0.8645 86.45%
OATP1B1 inhibitior + 0.7989 79.89%
OATP1B3 inhibitior - 0.3379 33.79%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5224 52.24%
BSEP inhibitior - 0.5264 52.64%
P-glycoprotein inhibitior + 0.7685 76.85%
P-glycoprotein substrate + 0.5157 51.57%
CYP3A4 substrate + 0.7412 74.12%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8857 88.57%
CYP3A4 inhibition - 0.9250 92.50%
CYP2C9 inhibition - 0.8559 85.59%
CYP2C19 inhibition - 0.9252 92.52%
CYP2D6 inhibition - 0.9488 94.88%
CYP1A2 inhibition - 0.8954 89.54%
CYP2C8 inhibition + 0.6835 68.35%
CYP inhibitory promiscuity - 0.9360 93.60%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5945 59.45%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9196 91.96%
Skin irritation - 0.5681 56.81%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4104 41.04%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9132 91.32%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6625 66.25%
Acute Oral Toxicity (c) III 0.7147 71.47%
Estrogen receptor binding + 0.6840 68.40%
Androgen receptor binding + 0.7464 74.64%
Thyroid receptor binding - 0.6188 61.88%
Glucocorticoid receptor binding + 0.6263 62.63%
Aromatase binding + 0.6769 67.69%
PPAR gamma + 0.6960 69.60%
Honey bee toxicity - 0.6167 61.67%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9753 97.53%

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 98.76% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.46% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.15% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.87% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.03% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.71% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.83% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.88% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.95% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.77% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.42% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.54% 96.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.71% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.29% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.08% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.03% 97.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.86% 95.89%
CHEMBL5555 O00767 Acyl-CoA desaturase 83.77% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.47% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.35% 95.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.07% 89.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.66% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.37% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.12% 91.07%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.06% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.24% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.02% 92.94%
CHEMBL4302 P08183 P-glycoprotein 1 80.82% 92.98%

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.
There are no matching plants.

Cross-Links

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PubChem 9810201
LOTUS LTS0218571
wikiData Q104195602