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2-(2,15'-Dihydroxy-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]-18'-yl)oxyoxane-3,4,5-triol

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 aeddacfd-458f-48b6-b61d-9fa4acec8ca1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 2-(2,15'-dihydroxy-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]-18'-yl)oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(CCC67CC68CCC(C(C8C(CC7C5(C4)C)O)(C)C)OC9C(C(C(CO9)O)O)O)C
SMILES (Isomeric) CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(CCC67CC68CCC(C(C8C(CC7C5(C4)C)O)(C)C)OC9C(C(C(CO9)O)O)O)C
InChI InChI=1S/C35H54O10/c1-16-12-35(27-32(6,44-27)28(40)45-35)43-19-13-31(5)20-11-17(36)25-29(2,3)21(42-26-24(39)23(38)18(37)14-41-26)7-8-34(25)15-33(20,34)10-9-30(31,4)22(16)19/h16-28,36-40H,7-15H2,1-6H3
InChI Key IKKSSGUVWBJWLZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O10
Molecular Weight 634.80 g/mol
Exact Mass 634.37169792 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.46
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(2,15'-Dihydroxy-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]-18'-yl)oxyoxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7398 73.98%
Caco-2 - 0.8496 84.96%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6451 64.51%
OATP2B1 inhibitior - 0.8625 86.25%
OATP1B1 inhibitior + 0.8593 85.93%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.9150 91.50%
P-glycoprotein inhibitior + 0.7036 70.36%
P-glycoprotein substrate + 0.5219 52.19%
CYP3A4 substrate + 0.7185 71.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8294 82.94%
CYP3A4 inhibition - 0.8880 88.80%
CYP2C9 inhibition - 0.7720 77.20%
CYP2C19 inhibition - 0.8284 82.84%
CYP2D6 inhibition - 0.9342 93.42%
CYP1A2 inhibition - 0.8450 84.50%
CYP2C8 inhibition + 0.6906 69.06%
CYP inhibitory promiscuity - 0.9641 96.41%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6305 63.05%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9159 91.59%
Skin irritation - 0.6873 68.73%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3724 37.24%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.7341 73.41%
skin sensitisation - 0.8776 87.76%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7688 76.88%
Acute Oral Toxicity (c) I 0.4435 44.35%
Estrogen receptor binding - 0.6623 66.23%
Androgen receptor binding + 0.7638 76.38%
Thyroid receptor binding - 0.5656 56.56%
Glucocorticoid receptor binding + 0.6123 61.23%
Aromatase binding + 0.6788 67.88%
PPAR gamma + 0.6119 61.19%
Honey bee toxicity - 0.6721 67.21%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9130 91.30%

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 96.31% 96.09%
CHEMBL204 P00734 Thrombin 95.38% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.30% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.32% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.48% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.03% 97.25%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.97% 97.31%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.31% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.48% 96.21%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.42% 92.88%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.95% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.64% 100.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.50% 98.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.19% 85.14%
CHEMBL301 P24941 Cyclin-dependent kinase 2 84.51% 91.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.73% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.61% 96.61%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.61% 92.86%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.53% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.14% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.07% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.86% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 82.56% 95.93%
CHEMBL259 P32245 Melanocortin receptor 4 82.27% 95.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.13% 97.14%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 81.98% 83.65%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.14% 89.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.04% 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.
Astragalus multiceps

Cross-Links

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PubChem 74423125
LOTUS LTS0010593
wikiData Q104888936