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2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-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

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Internal ID d6e96c9e-c467-412d-ab67-561e49754afa
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
IUPAC Name 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-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) CC(=O)OC(C)(C)C1C2CCC3C4(CCC56CC57CCC(C(C7CC=C6C4(C(C3(O2)O1)O)C)(C)C)OC8C(C(C(CO8)O)O)O)C
SMILES (Isomeric) CC(=O)OC(C)(C)[C@@H]1C2CCC3[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CC=C6C4(C(C3(O1)O2)O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C
InChI InChI=1S/C36H54O10/c1-18(37)44-31(4,5)27-20-8-9-22-32(6)14-15-35-17-34(35)13-12-24(43-28-26(40)25(39)19(38)16-42-28)30(2,3)21(34)10-11-23(35)33(32,7)29(41)36(22,45-20)46-27/h11,19-22,24-29,38-41H,8-10,12-17H2,1-7H3/t19-,20?,21?,22?,24+,25+,26-,27+,28+,29?,32-,33?,34-,35+,36?/m1/s1
InChI Key UXFGCQAPZOJGMS-IHAHCOSYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O10
Molecular Weight 646.80 g/mol
Exact Mass 646.37169792 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-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

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9367 93.67%
Caco-2 - 0.8406 84.06%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8239 82.39%
OATP2B1 inhibitior - 0.8631 86.31%
OATP1B1 inhibitior + 0.8382 83.82%
OATP1B3 inhibitior + 0.9221 92.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5821 58.21%
P-glycoprotein inhibitior + 0.7523 75.23%
P-glycoprotein substrate + 0.5978 59.78%
CYP3A4 substrate + 0.7232 72.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8754 87.54%
CYP3A4 inhibition - 0.8866 88.66%
CYP2C9 inhibition - 0.7215 72.15%
CYP2C19 inhibition - 0.8824 88.24%
CYP2D6 inhibition - 0.9203 92.03%
CYP1A2 inhibition - 0.8404 84.04%
CYP2C8 inhibition + 0.7447 74.47%
CYP inhibitory promiscuity - 0.9228 92.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5452 54.52%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9205 92.05%
Skin irritation - 0.5356 53.56%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6828 68.28%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8592 85.92%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6660 66.60%
Acute Oral Toxicity (c) III 0.5205 52.05%
Estrogen receptor binding + 0.5959 59.59%
Androgen receptor binding + 0.7772 77.72%
Thyroid receptor binding - 0.5302 53.02%
Glucocorticoid receptor binding + 0.6699 66.99%
Aromatase binding + 0.7156 71.56%
PPAR gamma + 0.6527 65.27%
Honey bee toxicity - 0.6847 68.47%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9817 98.17%

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 97.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.47% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.21% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.62% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.30% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.85% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.98% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.18% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.03% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.81% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.66% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.95% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.88% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.03% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.83% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.42% 97.28%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.18% 93.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.99% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.71% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 82.50% 91.19%
CHEMBL5028 O14672 ADAM10 80.85% 97.50%

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 dahurica
Actaea simplex

Cross-Links

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PubChem 6324872
NPASS NPC107907