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Ambiguine

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 8eac3628-7b22-4ba8-9869-1471a8c8f2ca
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [11-ethyl-9,16-dihydroxy-6,8,18-trimethoxy-13-(2-methoxyethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H45NO8/c1-7-29-14-25(10-11-33-3)9-8-19(31)27-17-12-16-18(34-4)13-26(36-6,20(17)21(16)37-15(2)30)28(32,24(27)29)23(35-5)22(25)27/h16-24,31-32H,7-14H2,1-6H3
InChI Key PZQUJIBUDVFDII-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H45NO8
Molecular Weight 523.70 g/mol
Exact Mass 523.31451739 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.23
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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Ambiguine
20-Ethyl-1alpha,6beta,8,16beta-tetramethoxy-4-(methoxymethyl)aconitane-7,14alpha-diol 14-acetate
DTXSID10987939
20-Ethyl-1,7-dihydroxy-6,8,16-trimethoxy-4-(2-methoxyethyl)aconitan-14-yl acetate
Aconitane-7,14-diol, 20-ethyl-1,6,8,16-tetramethoxy-4-(methoxymethyl)-,14-acetate, (1alpha,6beta,14alpha,16beta)-

2D Structure

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2D Structure of Ambiguine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6816 68.16%
Caco-2 - 0.7090 70.90%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.5036 50.36%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8965 89.65%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8200 82.00%
P-glycoprotein inhibitior - 0.6712 67.12%
P-glycoprotein substrate + 0.6651 66.51%
CYP3A4 substrate + 0.7316 73.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7387 73.87%
CYP3A4 inhibition - 0.8137 81.37%
CYP2C9 inhibition - 0.9160 91.60%
CYP2C19 inhibition - 0.9145 91.45%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.9375 93.75%
CYP2C8 inhibition + 0.5725 57.25%
CYP inhibitory promiscuity - 0.9382 93.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5807 58.07%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9181 91.81%
Skin irritation - 0.7610 76.10%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.6634 66.34%
Human Ether-a-go-go-Related Gene inhibition + 0.6487 64.87%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.5148 51.48%
skin sensitisation - 0.8773 87.73%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7294 72.94%
Acute Oral Toxicity (c) I 0.4527 45.27%
Estrogen receptor binding + 0.8040 80.40%
Androgen receptor binding + 0.7364 73.64%
Thyroid receptor binding + 0.5937 59.37%
Glucocorticoid receptor binding - 0.5636 56.36%
Aromatase binding + 0.6873 68.73%
PPAR gamma + 0.7142 71.42%
Honey bee toxicity - 0.7018 70.18%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.4263 42.63%

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 99.42% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.11% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 97.78% 83.82%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.63% 96.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.19% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.82% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.87% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.72% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 93.56% 91.19%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 92.26% 95.52%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.37% 95.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.97% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.43% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.53% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.87% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.88% 94.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.28% 93.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.00% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.65% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.65% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.27% 95.36%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.15% 98.99%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.94% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.80% 95.93%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.20% 88.42%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.15% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.91% 91.24%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.70% 97.28%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.62% 82.38%
CHEMBL221 P23219 Cyclooxygenase-1 80.55% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.11% 91.07%

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.
There are no matching plants.

Cross-Links

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PubChem 155105
LOTUS LTS0004619
wikiData Q82976311