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Petunianine A

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 f80056fb-cb5e-4b40-9178-5ba4307adda4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids
IUPAC Name (1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-10,14-dimethyl-15-[(1S)-1-[(3R,5R)-5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
SMILES (Canonical) CC(C1CCC2C1(CCC3C2C4C(O4)C5(C3(C(=O)C=CC5)C)O)C)C6CC7(C(OC(O6)(O7)C8=CN=CC=C8)(C)C)C
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]4[C@H](O4)[C@@]5([C@@]3(C(=O)C=CC5)C)O)C)[C@H]6C[C@@]7(C(OC(O6)(O7)C8=CN=CC=C8)(C)C)C
InChI InChI=1S/C34H45NO6/c1-19(24-17-31(5)29(2,3)40-34(39-24,41-31)20-9-8-16-35-18-20)21-11-12-22-26-23(13-15-30(21,22)4)32(6)25(36)10-7-14-33(32,37)28-27(26)38-28/h7-10,16,18-19,21-24,26-28,37H,11-15,17H2,1-6H3/t19-,21+,22-,23-,24+,26-,27-,28-,30+,31+,32-,33-,34?/m0/s1
InChI Key QEHIZBCYSGVLTD-VBTCXFOVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H45NO6
Molecular Weight 563.70 g/mol
Exact Mass 563.32468816 g/mol
Topological Polar Surface Area (TPSA) 90.40 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.31
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Petunianine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9803 98.03%
Caco-2 - 0.7959 79.59%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6472 64.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8536 85.36%
OATP1B3 inhibitior + 0.8575 85.75%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9575 95.75%
P-glycoprotein inhibitior + 0.7721 77.21%
P-glycoprotein substrate + 0.6570 65.70%
CYP3A4 substrate + 0.7097 70.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8788 87.88%
CYP3A4 inhibition + 0.7005 70.05%
CYP2C9 inhibition - 0.8239 82.39%
CYP2C19 inhibition - 0.7322 73.22%
CYP2D6 inhibition - 0.9199 91.99%
CYP1A2 inhibition - 0.6421 64.21%
CYP2C8 inhibition + 0.6979 69.79%
CYP inhibitory promiscuity - 0.8432 84.32%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4988 49.88%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9308 93.08%
Skin irritation - 0.7199 71.99%
Skin corrosion - 0.9154 91.54%
Ames mutagenesis - 0.5927 59.27%
Human Ether-a-go-go-Related Gene inhibition + 0.8019 80.19%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.5519 55.19%
skin sensitisation - 0.8211 82.11%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5366 53.66%
Acute Oral Toxicity (c) III 0.4647 46.47%
Estrogen receptor binding + 0.7735 77.35%
Androgen receptor binding + 0.7592 75.92%
Thyroid receptor binding + 0.6509 65.09%
Glucocorticoid receptor binding + 0.7391 73.91%
Aromatase binding + 0.7153 71.53%
PPAR gamma + 0.6790 67.90%
Honey bee toxicity - 0.7958 79.58%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9676 96.76%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.06% 96.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 95.77% 85.30%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.14% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 94.22% 97.79%
CHEMBL2581 P07339 Cathepsin D 94.02% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.81% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.96% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.77% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.08% 93.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.93% 85.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.57% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.07% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.62% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.43% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.63% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.38% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.19% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.84% 90.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 83.39% 80.96%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.82% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.59% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.55% 85.31%
CHEMBL1937 Q92769 Histone deacetylase 2 82.55% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.23% 93.56%
CHEMBL3920 Q04759 Protein kinase C theta 82.22% 97.69%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.81% 88.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.77% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.70% 96.61%
CHEMBL1951 P21397 Monoamine oxidase A 80.11% 91.49%

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.
Petunia integrifolia

Cross-Links

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PubChem 15730344
LOTUS LTS0120049
wikiData Q104402278