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Isorubijervine

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 baea6e74-9f8b-4480-8ffd-ba283a3a12e3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Solanidines and derivatives
IUPAC Name (1S,2R,7S,10R,11S,14R,15R,16S,17R,20S,23S)-14-(hydroxymethyl)-10,16,20-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol
SMILES (Canonical) CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)CO)C
SMILES (Isomeric) C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)CO)C
InChI InChI=1S/C27H43NO2/c1-16-4-7-23-17(2)25-24(28(23)14-16)13-22-20-6-5-18-12-19(30)8-10-26(18,3)21(20)9-11-27(22,25)15-29/h5,16-17,19-25,29-30H,4,6-15H2,1-3H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1
InChI Key NMFWDNZLNHRNAT-SBEAXSITSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C27H43NO2
Molecular Weight 413.60 g/mol
Exact Mass 413.329379614 g/mol
Topological Polar Surface Area (TPSA) 43.70 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.63
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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UNII-E09X2254A7
E09X2254A7
ISORUBIJERVINE [MI]
NSC 226131
NSC-226131
Solanid-5-ene-3,18-diol, (3beta)-
Solanid-5-ene-3,18-diol, (3.beta.)-
(1S,2R,7S,10R,11S,14R,15R,16S,17R,20S,23S)-14-(hydroxymethyl)-10,16,20-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol
(1S,2R,7S,10R,11S,14R,15R,16S,17R,20S,23S)-14-(hydroxymethyl)-10,16,20-trimethyl-22-azahexacyclo(12.10.0.02,11.05,10.015,23.017,22)tetracos-4-en-7-ol
RefChem:149940
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Isorubijervine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9849 98.49%
Caco-2 + 0.4930 49.30%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.4452 44.52%
OATP2B1 inhibitior - 0.7221 72.21%
OATP1B1 inhibitior + 0.8943 89.43%
OATP1B3 inhibitior + 0.9581 95.81%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7007 70.07%
P-glycoprotein inhibitior - 0.7533 75.33%
P-glycoprotein substrate + 0.6951 69.51%
CYP3A4 substrate + 0.7144 71.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5190 51.90%
CYP3A4 inhibition - 0.8128 81.28%
CYP2C9 inhibition - 0.9195 91.95%
CYP2C19 inhibition - 0.9117 91.17%
CYP2D6 inhibition + 0.7052 70.52%
CYP1A2 inhibition - 0.9176 91.76%
CYP2C8 inhibition + 0.5993 59.93%
CYP inhibitory promiscuity - 0.8742 87.42%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5128 51.28%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.9806 98.06%
Skin irritation - 0.7161 71.61%
Skin corrosion - 0.8608 86.08%
Ames mutagenesis - 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6740 67.40%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8158 81.58%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5605 56.05%
Acute Oral Toxicity (c) III 0.7162 71.62%
Estrogen receptor binding + 0.7091 70.91%
Androgen receptor binding + 0.7832 78.32%
Thyroid receptor binding + 0.5413 54.13%
Glucocorticoid receptor binding + 0.7383 73.83%
Aromatase binding + 0.5349 53.49%
PPAR gamma - 0.6000 60.00%
Honey bee toxicity - 0.7479 74.79%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity - 0.5209 52.09%

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 99.08% 96.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 96.52% 89.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.85% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 93.42% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 91.88% 86.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.09% 100.00%
CHEMBL2581 P07339 Cathepsin D 90.25% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.63% 86.33%
CHEMBL238 Q01959 Dopamine transporter 89.62% 95.88%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.56% 98.46%
CHEMBL221 P23219 Cyclooxygenase-1 86.09% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.77% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.34% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.86% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.91% 96.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.37% 96.90%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.43% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.22% 93.56%
CHEMBL1871 P10275 Androgen Receptor 80.16% 96.43%

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.
Salvia nemorosa
Veratrum dahuricum
Veratrum lobelianum

Cross-Links

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PubChem 99473
LOTUS LTS0084230
wikiData Q27276700