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15alpha-Hydroxytomatidine

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 159ed150-0a53-4df9-b030-6b8c587da264
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Spirosolanes and derivatives
IUPAC Name (1R,2S,3R,4R,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3,16-diol
SMILES (Canonical) CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)O)C)NC1
SMILES (Isomeric) C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)O)C)NC1
InChI InChI=1S/C27H45NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-30H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21-,22+,23+,24+,25-,26+,27-/m0/s1
InChI Key FBBNBCYJERUAGT-VXGMPZRRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H45NO3
Molecular Weight 431.70 g/mol
Exact Mass 431.33994430 g/mol
Topological Polar Surface Area (TPSA) 61.70 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15alpha-Hydroxytomatidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9829 98.29%
Caco-2 - 0.6358 63.58%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Lysosomes 0.4517 45.17%
OATP2B1 inhibitior - 0.5709 57.09%
OATP1B1 inhibitior + 0.8568 85.68%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5490 54.90%
P-glycoprotein inhibitior - 0.6582 65.82%
P-glycoprotein substrate - 0.5735 57.35%
CYP3A4 substrate + 0.7143 71.43%
CYP2C9 substrate - 0.7859 78.59%
CYP2D6 substrate - 0.7002 70.02%
CYP3A4 inhibition - 0.9829 98.29%
CYP2C9 inhibition - 0.9188 91.88%
CYP2C19 inhibition - 0.9128 91.28%
CYP2D6 inhibition - 0.9270 92.70%
CYP1A2 inhibition - 0.9360 93.60%
CYP2C8 inhibition - 0.6053 60.53%
CYP inhibitory promiscuity - 0.9425 94.25%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5993 59.93%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9436 94.36%
Skin irritation - 0.7533 75.33%
Skin corrosion - 0.9081 90.81%
Ames mutagenesis - 0.7154 71.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4659 46.59%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.6081 60.81%
skin sensitisation - 0.8288 82.88%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7181 71.81%
Acute Oral Toxicity (c) III 0.6586 65.86%
Estrogen receptor binding + 0.6404 64.04%
Androgen receptor binding - 0.6236 62.36%
Thyroid receptor binding + 0.6834 68.34%
Glucocorticoid receptor binding + 0.7385 73.85%
Aromatase binding + 0.7350 73.50%
PPAR gamma + 0.5975 59.75%
Honey bee toxicity - 0.7346 73.46%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity - 0.7861 78.61%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.25% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.61% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 95.29% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.22% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.03% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.19% 95.58%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.64% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.56% 96.38%
CHEMBL204 P00734 Thrombin 89.52% 96.01%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.05% 97.31%
CHEMBL238 Q01959 Dopamine transporter 87.76% 95.88%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.22% 92.88%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 86.13% 95.42%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 85.22% 88.81%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.95% 92.94%
CHEMBL1871 P10275 Androgen Receptor 84.70% 96.43%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.40% 91.03%
CHEMBL233 P35372 Mu opioid receptor 83.77% 97.93%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 83.58% 91.83%
CHEMBL4581 P52732 Kinesin-like protein 1 83.36% 93.18%
CHEMBL3045 P05771 Protein kinase C beta 83.10% 97.63%
CHEMBL237 P41145 Kappa opioid receptor 82.38% 98.10%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.92% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.86% 96.61%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.65% 98.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.53% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.86% 82.69%
CHEMBL259 P32245 Melanocortin receptor 4 80.76% 95.38%
CHEMBL221 P23219 Cyclooxygenase-1 80.42% 90.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.39% 93.04%
CHEMBL2996 Q05655 Protein kinase C delta 80.33% 97.79%

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.
Solanum dulcamara

Cross-Links

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PubChem 102093832
NPASS NPC204895
LOTUS LTS0222912
wikiData Q104992546