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[1-[10,11-Dihydroxy-4,6,12,17,17-pentamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] 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 c55d53ac-c5f6-4afe-a730-f0447e92cd3a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [1-[10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate
SMILES (Canonical) CC1CC(OC2(C1C3(CCC45CC46CCC(C(C6CC=C5C3(C2O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O)C(C(C)(C)OC)OC(=O)C
SMILES (Isomeric) CC1CC(OC2(C1C3(CCC45CC46CCC(C(C6CC=C5C3(C2O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O)C(C(C)(C)OC)OC(=O)C
InChI InChI=1S/C38H60O11/c1-19-16-22(29(47-20(2)39)33(5,6)45-9)49-38(44)28(19)34(7)14-15-37-18-36(37)13-12-25(48-30-27(42)26(41)21(40)17-46-30)32(3,4)23(36)10-11-24(37)35(34,8)31(38)43/h11,19,21-23,25-31,40-44H,10,12-18H2,1-9H3
InChI Key JJQWNJKBKYZYPG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O11
Molecular Weight 692.90 g/mol
Exact Mass 692.41356273 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.22
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-[10,11-Dihydroxy-4,6,12,17,17-pentamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-methoxy-2-methylpropyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9154 91.54%
Caco-2 - 0.8528 85.28%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7862 78.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8338 83.38%
OATP1B3 inhibitior + 0.9233 92.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.4717 47.17%
P-glycoprotein inhibitior + 0.7849 78.49%
P-glycoprotein substrate + 0.7033 70.33%
CYP3A4 substrate + 0.7414 74.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8760 87.60%
CYP3A4 inhibition - 0.9251 92.51%
CYP2C9 inhibition - 0.7295 72.95%
CYP2C19 inhibition - 0.8661 86.61%
CYP2D6 inhibition - 0.9258 92.58%
CYP1A2 inhibition - 0.8392 83.92%
CYP2C8 inhibition + 0.7771 77.71%
CYP inhibitory promiscuity - 0.9483 94.83%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6101 61.01%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.5891 58.91%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4307 43.07%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8554 85.54%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8027 80.27%
Acute Oral Toxicity (c) III 0.4177 41.77%
Estrogen receptor binding + 0.6104 61.04%
Androgen receptor binding + 0.7596 75.96%
Thyroid receptor binding - 0.5208 52.08%
Glucocorticoid receptor binding + 0.6791 67.91%
Aromatase binding + 0.6835 68.35%
PPAR gamma + 0.6873 68.73%
Honey bee toxicity - 0.6568 65.68%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9592 95.92%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.49% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.71% 97.14%
CHEMBL2581 P07339 Cathepsin D 91.85% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.74% 96.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.70% 85.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.66% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.44% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.55% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.49% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.12% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.46% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.29% 93.56%
CHEMBL5028 O14672 ADAM10 86.41% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.60% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 84.65% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.20% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.03% 92.88%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.25% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.87% 94.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.56% 98.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.08% 95.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.94% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.79% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.23% 97.28%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.02% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.10% 92.62%

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.
Actaea simplex

Cross-Links

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PubChem 85278634
LOTUS LTS0112010
wikiData Q105129846