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Conophyllinine

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 b361bcb4-928e-40b5-abfa-a39a2cb8c56e
Taxonomy Alkaloids and derivatives > Aspidospermatan-type alkaloids
IUPAC Name dimethyl (2R,6R,11S,12S,13S,22S,23S,24S,35R,38R,39R)-13,24-diethyl-11,12,23,32-tetrahydroxy-30,31-dimethoxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),15,19,26,29,31,33-octaene-15,26-dicarboxylate
SMILES (Canonical) CCC12CC(=C3C4(C1N(CC4)CC(C2O)O)C5=C(N3)C=C6C(=C5)C7C(O6)C(C8(CC(=C9C1(C8N7CC1)C1=CC(=C(C(=C1N9)OC)OC)O)C(=O)OC)CC)O)C(=O)OC
SMILES (Isomeric) CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@@H]([C@H]2O)O)C5=C(N3)C=C6C(=C5)[C@@H]7[C@H](O6)[C@H]([C@]8(CC(=C9[C@@]1([C@H]8N7CC1)C1=CC(=C(C(=C1N9)OC)OC)O)C(=O)OC)CC)O)C(=O)OC
InChI InChI=1S/C44H52N4O11/c1-7-41-16-20(37(53)57-5)33-43(9-11-47(39(41)43)18-26(50)35(41)51)22-13-19-27(15-24(22)45-33)59-32-29(19)48-12-10-44-23-14-25(49)30(55-3)31(56-4)28(23)46-34(44)21(38(54)58-6)17-42(8-2,36(32)52)40(44)48/h13-15,26,29,32,35-36,39-40,45-46,49-52H,7-12,16-18H2,1-6H3/t26-,29+,32-,35+,36+,39-,40-,41+,42+,43-,44-/m0/s1
InChI Key ALIDLIQYGLJLJE-CMMMEIDRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H52N4O11
Molecular Weight 812.90 g/mol
Exact Mass 812.36325849 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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SCHEMBL4166578
CHEMBL4520335

2D Structure

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2D Structure of Conophyllinine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8255 82.55%
Caco-2 - 0.8355 83.55%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7168 71.68%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8501 85.01%
OATP1B3 inhibitior + 0.9212 92.12%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9404 94.04%
P-glycoprotein inhibitior + 0.7706 77.06%
P-glycoprotein substrate + 0.7797 77.97%
CYP3A4 substrate + 0.7238 72.38%
CYP2C9 substrate - 0.8026 80.26%
CYP2D6 substrate - 0.7911 79.11%
CYP3A4 inhibition - 0.9120 91.20%
CYP2C9 inhibition - 0.8687 86.87%
CYP2C19 inhibition - 0.9115 91.15%
CYP2D6 inhibition - 0.8767 87.67%
CYP1A2 inhibition - 0.8661 86.61%
CYP2C8 inhibition + 0.6729 67.29%
CYP inhibitory promiscuity - 0.9534 95.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4512 45.12%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9136 91.36%
Skin irritation - 0.7540 75.40%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.5778 57.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6850 68.50%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8474 84.74%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8752 87.52%
Acute Oral Toxicity (c) III 0.5609 56.09%
Estrogen receptor binding + 0.8353 83.53%
Androgen receptor binding + 0.7601 76.01%
Thyroid receptor binding + 0.6112 61.12%
Glucocorticoid receptor binding + 0.7906 79.06%
Aromatase binding + 0.6875 68.75%
PPAR gamma + 0.7732 77.32%
Honey bee toxicity - 0.7612 76.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9787 97.87%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.36% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.73% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.78% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.82% 90.71%
CHEMBL2581 P07339 Cathepsin D 89.88% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 89.66% 83.82%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.69% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.50% 94.33%
CHEMBL236 P41143 Delta opioid receptor 86.24% 99.35%
CHEMBL4208 P20618 Proteasome component C5 85.36% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.59% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.04% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.48% 89.50%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.48% 91.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.38% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.15% 82.38%
CHEMBL340 P08684 Cytochrome P450 3A4 83.12% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.53% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.38% 97.28%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.98% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.53% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.53% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.60% 99.23%

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.
Tabernaemontana divaricata

Cross-Links

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PubChem 10887328
LOTUS LTS0130386
wikiData Q104914141