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Lactiflorin

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 4e27a8fc-a841-48b1-b42e-4b85310226f2
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name [(1R,3S,5R,6S,7S,8R,10R,12R,15R,17R)-6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl benzoate
SMILES (Canonical) CC12C3(CC4C3(C(O1)CC4=O)COC(=O)C5=CC=CC=C5)OC6C(O2)C(C(C(O6)CO)O)O
SMILES (Isomeric) C[C@@]12[C@]3(C[C@@H]4[C@]3([C@H](O1)CC4=O)COC(=O)C5=CC=CC=C5)O[C@H]6[C@H](O2)[C@H]([C@@H]([C@H](O6)CO)O)O
InChI InChI=1S/C23H26O10/c1-21-23(33-20-18(32-21)17(27)16(26)14(9-24)30-20)8-12-13(25)7-15(31-21)22(12,23)10-29-19(28)11-5-3-2-4-6-11/h2-6,12,14-18,20,24,26-27H,7-10H2,1H3/t12-,14+,15+,16+,17-,18+,20-,21+,22-,23-/m0/s1
InChI Key AGRYIZUKIKYUFX-DNITZUGTSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C23H26O10
Molecular Weight 462.40 g/mol
Exact Mass 462.15259702 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.47
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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(+)-Lactiflorin
1361049-59-3
CHEBI:132792
HY-N7629
AKOS040763657
MS-28496
CS-0134827
[(1R,3S,5R,6S,7S,8R,10R,12R,15R,17R)-6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl benzoate
[(2aR,3aR,4aR,5S,6S,7R,8aS,9aR,10aR,10bR)-5,6-dihydroxy-7-(hydroxymethyl)-3a-methyl-1-oxooctahydro-3aH,5H-3,4,8,9-tetraoxacyclobuta[1,6]pentaleno[1,2-b]naphthalen-10b(1H)-yl]methyl benzoate

2D Structure

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2D Structure of Lactiflorin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.7719 77.19%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7031 70.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8405 84.05%
OATP1B3 inhibitior + 0.9577 95.77%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6388 63.88%
P-glycoprotein inhibitior - 0.5700 57.00%
P-glycoprotein substrate - 0.6252 62.52%
CYP3A4 substrate + 0.6372 63.72%
CYP2C9 substrate - 0.7987 79.87%
CYP2D6 substrate - 0.8624 86.24%
CYP3A4 inhibition - 0.9046 90.46%
CYP2C9 inhibition - 0.8963 89.63%
CYP2C19 inhibition - 0.7886 78.86%
CYP2D6 inhibition - 0.9457 94.57%
CYP1A2 inhibition - 0.8997 89.97%
CYP2C8 inhibition + 0.4515 45.15%
CYP inhibitory promiscuity - 0.9287 92.87%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6059 60.59%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9616 96.16%
Skin irritation - 0.7846 78.46%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3831 38.31%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5181 51.81%
skin sensitisation - 0.8946 89.46%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7767 77.67%
Acute Oral Toxicity (c) III 0.4033 40.33%
Estrogen receptor binding + 0.8470 84.70%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding + 0.5418 54.18%
Glucocorticoid receptor binding + 0.6126 61.26%
Aromatase binding + 0.7068 70.68%
PPAR gamma + 0.7013 70.13%
Honey bee toxicity - 0.8204 82.04%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9406 94.06%

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
CHEMBL221 P23219 Cyclooxygenase-1 96.56% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.16% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.05% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.67% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.48% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.19% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.17% 97.09%
CHEMBL2039 P27338 Monoamine oxidase B 91.06% 92.51%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.88% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 87.08% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 86.61% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.03% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.45% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.05% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.03% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.72% 89.00%
CHEMBL5028 O14672 ADAM10 81.21% 97.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.91% 83.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.88% 95.83%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.23% 92.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.17% 99.17%

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.
Paeonia suffruticosa

Cross-Links

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PubChem 14605198
NPASS NPC245506