CID 101935891

Details

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Internal ID 92cb9d8d-0957-4e36-9887-492fb12fed43
Taxonomy Organoheterocyclic compounds > Quinolizines
IUPAC Name
SMILES (Canonical) CC1CCC(N2C1CCC3(C2)CC4(CCC5C(CCC(N5C4O)C6=COC=C6)C)CS3=O)C7=COC=C7
SMILES (Isomeric) C[C@@H]1CC[C@H](N2[C@H]1CC[C@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5[C@@H]4O)C6=COC=C6)C)CS3=O)C7=COC=C7
InChI InChI=1S/C30H42N2O4S/c1-20-3-5-26(22-9-13-35-15-22)31-18-30(12-8-24(20)31)17-29(19-37(30)34)11-7-25-21(2)4-6-27(32(25)28(29)33)23-10-14-36-16-23/h9-10,13-16,20-21,24-28,33H,3-8,11-12,17-19H2,1-2H3/t20-,21-,24+,25+,26+,27+,28-,29-,30-,37?/m1/s1
InChI Key JCYFYJQIDIKANA-HFSOZRGCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42N2O4S
Molecular Weight 526.70 g/mol
Exact Mass 526.28652900 g/mol
Topological Polar Surface Area (TPSA) 89.30 Ų
XlogP 3.80
Atomic LogP (AlogP) 5.64
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 101935891

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9287 92.87%
Caco-2 - 0.7866 78.66%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.3591 35.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7992 79.92%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9553 95.53%
P-glycoprotein inhibitior + 0.6783 67.83%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6655 66.55%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate + 0.3785 37.85%
CYP3A4 inhibition - 0.8261 82.61%
CYP2C9 inhibition - 0.7615 76.15%
CYP2C19 inhibition - 0.6899 68.99%
CYP2D6 inhibition - 0.8705 87.05%
CYP1A2 inhibition - 0.8174 81.74%
CYP2C8 inhibition + 0.5430 54.30%
CYP inhibitory promiscuity - 0.8741 87.41%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.6349 63.49%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9538 95.38%
Skin irritation - 0.7659 76.59%
Skin corrosion - 0.9171 91.71%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6544 65.44%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6791 67.91%
skin sensitisation - 0.8360 83.60%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4816 48.16%
Acute Oral Toxicity (c) III 0.6064 60.64%
Estrogen receptor binding + 0.8464 84.64%
Androgen receptor binding + 0.7280 72.80%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5893 58.93%
Aromatase binding + 0.6215 62.15%
PPAR gamma + 0.6381 63.81%
Honey bee toxicity - 0.8729 87.29%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9700 97.00%

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 96.39% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.03% 83.82%
CHEMBL2581 P07339 Cathepsin D 92.60% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.84% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.01% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.65% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.82% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.70% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.44% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.97% 97.25%

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.
Nuphar pumila

Cross-Links

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PubChem 101935891
LOTUS LTS0128486
wikiData Q105125260