PlantaeDB Logo
Login Sign-up

Hayatinin

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

Top
Internal ID 9195ea29-16ba-46da-8c4a-241ae1a626b1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name 10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-ol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC
InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3
InChI Key MYHQIVSWYXBWOC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H40N2O6
Molecular Weight 608.70 g/mol
Exact Mass 608.28863700 g/mol
Topological Polar Surface Area (TPSA) 72.90 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.86
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

Top
Hayatinine
Hayatinin
Hayatinine, (+)-
O12'-Methylbebeerine
O-Methylchondrodendrine
Tubocuraran-7'-ol, 6,6',12'-trimethoxy-2,2'-dimethyl-, (1'.alpha.)-
MYHQIVSWYXBWOC-UHFFFAOYSA-N
Curine, O4''-methyl-, (+)-
6,6',12'-Trimethoxy-2,2'-dimethyltubocuraran-7'-ol-, (1'.alpha.)-

2D Structure

Top
2D Structure of Hayatinin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8474 84.74%
Caco-2 + 0.5612 56.12%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4795 47.95%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.9280 92.80%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9955 99.55%
P-glycoprotein inhibitior + 0.9430 94.30%
P-glycoprotein substrate + 0.6570 65.70%
CYP3A4 substrate + 0.6813 68.13%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.8481 84.81%
CYP2C9 inhibition - 0.9517 95.17%
CYP2C19 inhibition - 0.9248 92.48%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9157 91.57%
CYP2C8 inhibition + 0.5857 58.57%
CYP inhibitory promiscuity - 0.9706 97.06%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6360 63.60%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9480 94.80%
Skin irritation - 0.7831 78.31%
Skin corrosion - 0.9539 95.39%
Ames mutagenesis + 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9286 92.86%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.9750 97.50%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8990 89.90%
Acute Oral Toxicity (c) III 0.7616 76.16%
Estrogen receptor binding + 0.6168 61.68%
Androgen receptor binding + 0.7261 72.61%
Thyroid receptor binding + 0.6070 60.70%
Glucocorticoid receptor binding + 0.8704 87.04%
Aromatase binding + 0.6517 65.17%
PPAR gamma - 0.5269 52.69%
Honey bee toxicity - 0.7566 75.66%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.7947 79.47%

Targets

Top

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 99.44% 96.09%
CHEMBL217 P14416 Dopamine D2 receptor 94.98% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 94.53% 91.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.71% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.58% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.71% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.60% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.95% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.37% 89.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.09% 85.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.36% 82.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.30% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.26% 92.94%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.19% 93.40%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.38% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.30% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.94% 95.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.44% 86.33%
CHEMBL4208 P20618 Proteasome component C5 83.56% 90.00%
CHEMBL2535 P11166 Glucose transporter 83.44% 98.75%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.86% 90.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.83% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.33% 89.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.99% 93.99%
CHEMBL1951 P21397 Monoamine oxidase A 81.25% 91.49%

Plants that contains it

Top
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.
Cissampelos pareira

Cross-Links

Top
PubChem 628520
NPASS NPC295424
LOTUS LTS0257341
wikiData Q105174906