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[1,4',6',12',17',17'-Hexamethyl-2-oxo-18'-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-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 9c54b16c-0734-482f-95f3-1dba7bd29cbf
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [1,4',6',12',17',17'-hexamethyl-2-oxo-18'-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
SMILES (Canonical) CC1CC2(C3C(O3)(C(=O)O2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
SMILES (Isomeric) CC1CC2(C3C(O3)(C(=O)O2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
InChI InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-29,39-41H,8-16H2,1-7H3
InChI Key KRKLOCQWMFXIPR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54O11
Molecular Weight 674.80 g/mol
Exact Mass 674.36661253 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.24
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1,4',6',12',17',17'-Hexamethyl-2-oxo-18'-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-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 + 0.7644 76.44%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7586 75.86%
OATP2B1 inhibitior - 0.7293 72.93%
OATP1B1 inhibitior + 0.8308 83.08%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.5774 57.74%
P-glycoprotein inhibitior + 0.7693 76.93%
P-glycoprotein substrate + 0.5606 56.06%
CYP3A4 substrate + 0.7376 73.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8779 87.79%
CYP3A4 inhibition - 0.7448 74.48%
CYP2C9 inhibition - 0.7696 76.96%
CYP2C19 inhibition - 0.8587 85.87%
CYP2D6 inhibition - 0.9438 94.38%
CYP1A2 inhibition - 0.8765 87.65%
CYP2C8 inhibition + 0.7471 74.71%
CYP inhibitory promiscuity - 0.9786 97.86%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6389 63.89%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9141 91.41%
Skin irritation - 0.6606 66.06%
Skin corrosion - 0.9206 92.06%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6561 65.61%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6122 61.22%
skin sensitisation - 0.8883 88.83%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5562 55.62%
Acute Oral Toxicity (c) I 0.4130 41.30%
Estrogen receptor binding - 0.4770 47.70%
Androgen receptor binding + 0.7594 75.94%
Thyroid receptor binding - 0.5972 59.72%
Glucocorticoid receptor binding + 0.7054 70.54%
Aromatase binding + 0.7010 70.10%
PPAR gamma + 0.7031 70.31%
Honey bee toxicity - 0.6708 67.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9561 95.61%

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 98.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.08% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.78% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.27% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.99% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.81% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.13% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.69% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.27% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.93% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.63% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.38% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.92% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.06% 95.71%
CHEMBL5028 O14672 ADAM10 82.58% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.53% 91.07%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.52% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.32% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.29% 93.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.99% 92.50%
CHEMBL204 P00734 Thrombin 80.40% 96.01%

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 racemosa
Actaea yunnanensis

Cross-Links

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PubChem 78200716
LOTUS LTS0032465
wikiData Q105145065