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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]-7,16-diol

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 4373b479-18cc-430b-88dd-1c95511b108f
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]-7,16-diol
SMILES (Canonical) CC1CC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)(C)O)OC1(C)C
SMILES (Isomeric) CC1CC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)(C)O)OC1(C)C
InChI InChI=1S/C28H46O4/c1-16-15-28(32-24(16,2)3)27(6,30)23-22(31-28)14-21-19-8-7-17-13-18(29)9-11-25(17,4)20(19)10-12-26(21,23)5/h16-23,29-30H,7-15H2,1-6H3
InChI Key SSGAJDICBDUXSU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O4
Molecular Weight 446.70 g/mol
Exact Mass 446.33960994 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.30
H-Bond Acceptor 4
H-Bond Donor 2
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]-7,16-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9670 96.70%
Caco-2 - 0.5544 55.44%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6553 65.53%
OATP2B1 inhibitior - 0.5779 57.79%
OATP1B1 inhibitior + 0.8807 88.07%
OATP1B3 inhibitior + 0.8168 81.68%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior - 0.6964 69.64%
P-glycoprotein inhibitior - 0.6691 66.91%
P-glycoprotein substrate + 0.5095 50.95%
CYP3A4 substrate + 0.7256 72.56%
CYP2C9 substrate - 0.5976 59.76%
CYP2D6 substrate - 0.7810 78.10%
CYP3A4 inhibition - 0.8722 87.22%
CYP2C9 inhibition - 0.9099 90.99%
CYP2C19 inhibition - 0.8707 87.07%
CYP2D6 inhibition - 0.9673 96.73%
CYP1A2 inhibition - 0.7885 78.85%
CYP2C8 inhibition - 0.5869 58.69%
CYP inhibitory promiscuity - 0.9566 95.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4780 47.80%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9191 91.91%
Skin irritation - 0.5136 51.36%
Skin corrosion - 0.8871 88.71%
Ames mutagenesis - 0.7708 77.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6551 65.51%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.5989 59.89%
skin sensitisation - 0.8493 84.93%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8322 83.22%
Acute Oral Toxicity (c) I 0.4668 46.68%
Estrogen receptor binding + 0.7871 78.71%
Androgen receptor binding + 0.7238 72.38%
Thyroid receptor binding + 0.6526 65.26%
Glucocorticoid receptor binding + 0.8257 82.57%
Aromatase binding + 0.7838 78.38%
PPAR gamma + 0.5695 56.95%
Honey bee toxicity - 0.6878 68.78%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9481 94.81%

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
CHEMBL204 P00734 Thrombin 94.91% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.46% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.48% 100.00%
CHEMBL1871 P10275 Androgen Receptor 92.39% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.68% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.61% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.05% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 89.63% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 89.24% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.57% 89.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.05% 97.25%
CHEMBL259 P32245 Melanocortin receptor 4 85.04% 95.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.97% 95.58%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.89% 98.46%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.38% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.17% 92.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.48% 92.86%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.51% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.42% 97.14%
CHEMBL237 P41145 Kappa opioid receptor 81.21% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.53% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.38% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.34% 82.69%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 80.24% 100.00%

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 73837116
LOTUS LTS0100983
wikiData Q105259647