Daphniyunnine E

Details

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Internal ID 3ac636d9-8a4d-4887-a282-6515485631b6
Taxonomy Organoheterocyclic compounds > Indolizidines
IUPAC Name (1S,2S,3R,5R,6S,10S,16S)-16-hydroxy-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
SMILES (Canonical) CC1CN2CC3CCC4=C5C(CCC56C3(C2CC1C6=O)C)(CC4=O)O
SMILES (Isomeric) C[C@@H]1CN2C[C@H]3CCC4=C5[C@](CC[C@]56[C@]3([C@H]2C[C@H]1C6=O)C)(CC4=O)O
InChI InChI=1S/C21H27NO3/c1-11-9-22-10-12-3-4-13-15(23)8-20(25)5-6-21(17(13)20)18(24)14(11)7-16(22)19(12,21)2/h11-12,14,16,25H,3-10H2,1-2H3/t11-,12-,14-,16-,19-,20+,21+/m1/s1
InChI Key BASSTWHCAWRGHM-BOSSYYJLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H27NO3
Molecular Weight 341.40 g/mol
Exact Mass 341.19909372 g/mol
Topological Polar Surface Area (TPSA) 57.60 Ų
XlogP 0.70
Atomic LogP (AlogP) 2.11
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Daphniyunnine E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 + 0.9027 90.27%
Blood Brain Barrier + 0.8258 82.58%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5537 55.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9205 92.05%
OATP1B3 inhibitior + 0.9559 95.59%
MATE1 inhibitior - 0.9420 94.20%
OCT2 inhibitior - 0.5599 55.99%
BSEP inhibitior - 0.5436 54.36%
P-glycoprotein inhibitior - 0.8774 87.74%
P-glycoprotein substrate - 0.6251 62.51%
CYP3A4 substrate + 0.6517 65.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7708 77.08%
CYP3A4 inhibition - 0.9075 90.75%
CYP2C9 inhibition - 0.9144 91.44%
CYP2C19 inhibition - 0.9147 91.47%
CYP2D6 inhibition - 0.7476 74.76%
CYP1A2 inhibition - 0.8980 89.80%
CYP2C8 inhibition - 0.7367 73.67%
CYP inhibitory promiscuity - 0.9869 98.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5085 50.85%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9476 94.76%
Skin irritation - 0.7261 72.61%
Skin corrosion - 0.9004 90.04%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4380 43.80%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5153 51.53%
skin sensitisation - 0.8330 83.30%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.5577 55.77%
Acute Oral Toxicity (c) III 0.5938 59.38%
Estrogen receptor binding + 0.6883 68.83%
Androgen receptor binding + 0.7346 73.46%
Thyroid receptor binding + 0.6544 65.44%
Glucocorticoid receptor binding + 0.8528 85.28%
Aromatase binding + 0.6235 62.35%
PPAR gamma - 0.7140 71.40%
Honey bee toxicity - 0.7917 79.17%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.8001 80.01%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.68% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.25% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.09% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.77% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.81% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.48% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.16% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.04% 93.04%
CHEMBL4072 P07858 Cathepsin B 86.38% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.38% 95.56%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.36% 94.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.43% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.53% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.28% 96.61%
CHEMBL238 Q01959 Dopamine transporter 82.03% 95.88%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.84% 95.69%
CHEMBL206 P03372 Estrogen receptor alpha 80.97% 97.64%
CHEMBL5255 O00206 Toll-like receptor 4 80.35% 92.50%
CHEMBL259 P32245 Melanocortin receptor 4 80.01% 95.38%

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.
Daphniphyllum himalayense
Daphniphyllum paxianum

Cross-Links

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PubChem 11537430
LOTUS LTS0244179
wikiData Q104922395