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2',2',3',7,9,13-Hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol

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 2dd69ce4-b5c3-412c-afd1-ce0eb799fb2b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives
IUPAC Name 2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol
SMILES (Canonical) CC1CC2(C(C3C(O2)CC4C3(CC(C5C4CCC6C5(CC(C(C6)O)O)C)O)C)(C)O)OC1(C)C
SMILES (Isomeric) CC1CC2(C(C3C(O2)CC4C3(CC(C5C4CCC6C5(CC(C(C6)O)O)C)O)C)(C)O)OC1(C)C
InChI InChI=1S/C28H46O6/c1-14-11-28(34-24(14,2)3)27(6,32)23-21(33-28)10-17-16-8-7-15-9-18(29)19(30)12-25(15,4)22(16)20(31)13-26(17,23)5/h14-23,29-32H,7-13H2,1-6H3
InChI Key BCZIXMFNQQMCFI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O6
Molecular Weight 478.70 g/mol
Exact Mass 478.32943918 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.24
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2',2',3',7,9,13-Hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,15,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9404 94.04%
Caco-2 - 0.7065 70.65%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6617 66.17%
OATP2B1 inhibitior - 0.7147 71.47%
OATP1B1 inhibitior + 0.9207 92.07%
OATP1B3 inhibitior + 0.8380 83.80%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior - 0.8541 85.41%
P-glycoprotein inhibitior - 0.6532 65.32%
P-glycoprotein substrate + 0.5385 53.85%
CYP3A4 substrate + 0.6872 68.72%
CYP2C9 substrate - 0.5979 59.79%
CYP2D6 substrate - 0.7954 79.54%
CYP3A4 inhibition - 0.8804 88.04%
CYP2C9 inhibition - 0.9086 90.86%
CYP2C19 inhibition - 0.8514 85.14%
CYP2D6 inhibition - 0.9663 96.63%
CYP1A2 inhibition - 0.8172 81.72%
CYP2C8 inhibition - 0.5988 59.88%
CYP inhibitory promiscuity - 0.9742 97.42%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5013 50.13%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9224 92.24%
Skin irritation - 0.5194 51.94%
Skin corrosion - 0.8864 88.64%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4056 40.56%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6901 69.01%
skin sensitisation - 0.8475 84.75%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7616 76.16%
Acute Oral Toxicity (c) I 0.4140 41.40%
Estrogen receptor binding + 0.6972 69.72%
Androgen receptor binding + 0.6912 69.12%
Thyroid receptor binding + 0.6102 61.02%
Glucocorticoid receptor binding + 0.7338 73.38%
Aromatase binding + 0.7626 76.26%
PPAR gamma + 0.5247 52.47%
Honey bee toxicity - 0.6486 64.86%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9542 95.42%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.91% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.77% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.20% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.09% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.34% 96.61%
CHEMBL204 P00734 Thrombin 89.55% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 88.72% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 88.50% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.71% 89.05%
CHEMBL301 P24941 Cyclin-dependent kinase 2 85.36% 91.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.24% 92.94%
CHEMBL1871 P10275 Androgen Receptor 84.89% 96.43%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 83.55% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.91% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.65% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.98% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.82% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.50% 97.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.39% 97.14%
CHEMBL259 P32245 Melanocortin receptor 4 81.22% 95.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.06% 95.58%
CHEMBL237 P41145 Kappa opioid receptor 80.21% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 80.08% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 13248184
LOTUS LTS0063368
wikiData Q104923756