PlantaeDB Logo
Login Sign-up

2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-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

Top
Internal ID 41def27a-face-49de-b369-4942dbb17aa3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate
SMILES (Canonical) CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CC=C6C4(C3O)C)(C)C)O)C)O2)C(C)(C)OC(=O)C
SMILES (Isomeric) C[C@@H]1CC2[C@H](O[C@@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC=C6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)OC(=O)C
InChI InChI=1S/C32H48O6/c1-17-15-19-24(27(5,6)36-18(2)33)38-32(37-19)23(17)28(7)13-14-31-16-30(31)12-11-22(34)26(3,4)20(30)9-10-21(31)29(28,8)25(32)35/h10,17,19-20,22-25,34-35H,9,11-16H2,1-8H3/t17-,19?,20+,22+,23-,24+,25-,28-,29-,30-,31+,32-/m1/s1
InChI Key VWKXWHFAFDZMEM-OVLRMCIOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H48O6
Molecular Weight 528.70 g/mol
Exact Mass 528.34508925 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.15
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9837 98.37%
Caco-2 - 0.6691 66.91%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7917 79.17%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.8627 86.27%
OATP1B3 inhibitior + 0.8639 86.39%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.6718 67.18%
P-glycoprotein inhibitior + 0.5805 58.05%
P-glycoprotein substrate - 0.5122 51.22%
CYP3A4 substrate + 0.7070 70.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8564 85.64%
CYP3A4 inhibition - 0.7079 70.79%
CYP2C9 inhibition - 0.7287 72.87%
CYP2C19 inhibition - 0.8359 83.59%
CYP2D6 inhibition - 0.9317 93.17%
CYP1A2 inhibition - 0.6911 69.11%
CYP2C8 inhibition + 0.6776 67.76%
CYP inhibitory promiscuity - 0.8831 88.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4687 46.87%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9212 92.12%
Skin irritation + 0.5165 51.65%
Skin corrosion - 0.9195 91.95%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4050 40.50%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5037 50.37%
skin sensitisation - 0.8147 81.47%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6294 62.94%
Acute Oral Toxicity (c) I 0.4139 41.39%
Estrogen receptor binding + 0.7094 70.94%
Androgen receptor binding + 0.7853 78.53%
Thyroid receptor binding + 0.6321 63.21%
Glucocorticoid receptor binding + 0.7101 71.01%
Aromatase binding + 0.7528 75.28%
PPAR gamma + 0.6065 60.65%
Honey bee toxicity - 0.7148 71.48%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9854 98.54%

Targets

Top

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 97.50% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.37% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 97.10% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.87% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.46% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.09% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.29% 93.56%
CHEMBL2581 P07339 Cathepsin D 89.15% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 88.10% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.77% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.49% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.06% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.30% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.62% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.69% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.65% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.48% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.01% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.67% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.44% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.50% 92.94%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.03% 88.84%

Plants that contains it

Top
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 heracleifolia

Cross-Links

Top
PubChem 163189355
LOTUS LTS0104712
wikiData Q105298147