Regholarrhenine D

Details

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Internal ID 0ed08810-7b53-4725-a8aa-3f8f7ef38fea
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name (1R,2S,5S,6S,9R,12S,13R,16S)-7-hydroxy-N,N,6,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
SMILES (Canonical) CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N(C)C)C)CN1O
SMILES (Isomeric) C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1O
InChI InChI=1S/C23H38N2O/c1-15-19-7-8-21-18-6-5-16-13-17(24(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)26/h5,15,17-21,26H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1
InChI Key IJXJZTJHUIMUND-ALCLCTQTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H38N2O
Molecular Weight 358.60 g/mol
Exact Mass 358.298413840 g/mol
Topological Polar Surface Area (TPSA) 26.70 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Regholarrhenine D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9447 94.47%
Caco-2 + 0.5752 57.52%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.3865 38.65%
OATP2B1 inhibitior - 0.8661 86.61%
OATP1B1 inhibitior + 0.9396 93.96%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6518 65.18%
P-glycoprotein inhibitior - 0.7522 75.22%
P-glycoprotein substrate - 0.5798 57.98%
CYP3A4 substrate + 0.6931 69.31%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate + 0.5156 51.56%
CYP3A4 inhibition - 0.7105 71.05%
CYP2C9 inhibition - 0.7704 77.04%
CYP2C19 inhibition - 0.7275 72.75%
CYP2D6 inhibition - 0.8064 80.64%
CYP1A2 inhibition - 0.7425 74.25%
CYP2C8 inhibition - 0.5838 58.38%
CYP inhibitory promiscuity - 0.7889 78.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.4990 49.90%
Eye corrosion - 0.9748 97.48%
Eye irritation - 0.9904 99.04%
Skin irritation - 0.7143 71.43%
Skin corrosion - 0.8509 85.09%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5497 54.97%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.7319 73.19%
skin sensitisation - 0.8079 80.79%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7168 71.68%
Acute Oral Toxicity (c) III 0.6006 60.06%
Estrogen receptor binding + 0.9094 90.94%
Androgen receptor binding + 0.7753 77.53%
Thyroid receptor binding - 0.6883 68.83%
Glucocorticoid receptor binding + 0.7186 71.86%
Aromatase binding - 0.5665 56.65%
PPAR gamma - 0.6203 62.03%
Honey bee toxicity - 0.8355 83.55%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.9047 90.47%

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 98.87% 96.09%
CHEMBL233 P35372 Mu opioid receptor 94.38% 97.93%
CHEMBL2581 P07339 Cathepsin D 91.47% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 91.39% 83.82%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.96% 100.00%
CHEMBL1871 P10275 Androgen Receptor 86.40% 96.43%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.22% 89.05%
CHEMBL226 P30542 Adenosine A1 receptor 85.62% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.04% 97.25%
CHEMBL261 P00915 Carbonic anhydrase I 84.62% 96.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.68% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.84% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.30% 95.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.95% 94.78%

Plants that contains it

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Cross-Links

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PubChem 101529337
NPASS NPC26181
LOTUS LTS0214465
wikiData Q105114202