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[18'-(3-Acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,4',6',12',17',17'-hexamethylspiro[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 d13177e1-145b-4c84-ad1d-7902b165bfb7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [18'-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,4',6',12',17',17'-hexamethylspiro[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)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C39H58O11/c1-19-13-39(32-35(7,50-32)18-45-39)49-23-14-34(6)25-10-9-24-33(4,5)26(48-31-30(47-21(3)41)29(43)22(42)16-44-31)11-12-37(24)17-38(25,37)15-27(46-20(2)40)36(34,8)28(19)23/h19,22-32,42-43H,9-18H2,1-8H3
InChI Key VYTIKIINPOAJCZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H58O11
Molecular Weight 702.90 g/mol
Exact Mass 702.39791266 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [18'-(3-Acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,4',6',12',17',17'-hexamethylspiro[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 + 0.8852 88.52%
Caco-2 - 0.8578 85.78%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7953 79.53%
OATP2B1 inhibitior - 0.8667 86.67%
OATP1B1 inhibitior + 0.8137 81.37%
OATP1B3 inhibitior + 0.9322 93.22%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6035 60.35%
P-glycoprotein inhibitior + 0.7878 78.78%
P-glycoprotein substrate + 0.5854 58.54%
CYP3A4 substrate + 0.7369 73.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8768 87.68%
CYP3A4 inhibition - 0.7957 79.57%
CYP2C9 inhibition - 0.8080 80.80%
CYP2C19 inhibition - 0.8403 84.03%
CYP2D6 inhibition - 0.9482 94.82%
CYP1A2 inhibition - 0.8654 86.54%
CYP2C8 inhibition + 0.7431 74.31%
CYP inhibitory promiscuity - 0.9895 98.95%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6063 60.63%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.7152 71.52%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6722 67.22%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.7021 70.21%
skin sensitisation - 0.8793 87.93%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6358 63.58%
Acute Oral Toxicity (c) I 0.4254 42.54%
Estrogen receptor binding + 0.6004 60.04%
Androgen receptor binding + 0.7554 75.54%
Thyroid receptor binding - 0.5898 58.98%
Glucocorticoid receptor binding + 0.7227 72.27%
Aromatase binding + 0.7158 71.58%
PPAR gamma + 0.7141 71.41%
Honey bee toxicity - 0.6382 63.82%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5445 54.45%
Fish aquatic toxicity + 0.9501 95.01%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.87% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 93.76% 91.19%
CHEMBL204 P00734 Thrombin 93.03% 96.01%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.37% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.10% 96.77%
CHEMBL325 Q13547 Histone deacetylase 1 90.50% 95.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.16% 89.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 88.01% 98.99%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.26% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 86.53% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.27% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.20% 95.56%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 85.61% 83.65%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.34% 92.88%
CHEMBL2581 P07339 Cathepsin D 84.97% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.64% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.63% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.89% 93.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.40% 95.71%
CHEMBL5028 O14672 ADAM10 83.36% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.16% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.55% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.46% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.79% 96.61%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.75% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.70% 95.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.54% 94.78%

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 cimicifuga

Cross-Links

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PubChem 73809371
LOTUS LTS0135359
wikiData Q105299324