Punicacortein B

Details

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Internal ID 8f0a28bd-1127-4f08-9c33-0b21a84db154
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(2R,3R)-3-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-2,3-dihydroxypropyl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C2C3C(C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@H]2[C@@H]3[C@H](C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C27H22O18/c28-7-1-5(2-8(29)15(7)32)25(40)43-4-10(31)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(30)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1
InChI Key JYPJJOONMBTTAR-MEZSAOBOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H22O18
Molecular Weight 634.50 g/mol
Exact Mass 634.08061385 g/mol
Topological Polar Surface Area (TPSA) 322.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.61
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 5

Synonyms

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SCHEMBL9948324
DTXSID401030157
Q7260197

2D Structure

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2D Structure of Punicacortein B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5890 58.90%
Caco-2 - 0.9097 90.97%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4951 49.51%
OATP2B1 inhibitior + 0.5749 57.49%
OATP1B1 inhibitior + 0.6961 69.61%
OATP1B3 inhibitior + 0.8375 83.75%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5232 52.32%
P-glycoprotein inhibitior - 0.4409 44.09%
P-glycoprotein substrate - 0.6223 62.23%
CYP3A4 substrate + 0.6259 62.59%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8364 83.64%
CYP3A4 inhibition - 0.9049 90.49%
CYP2C9 inhibition - 0.9646 96.46%
CYP2C19 inhibition - 0.9334 93.34%
CYP2D6 inhibition - 0.9510 95.10%
CYP1A2 inhibition - 0.9331 93.31%
CYP2C8 inhibition + 0.5741 57.41%
CYP inhibitory promiscuity - 0.9589 95.89%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7117 71.17%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8415 84.15%
Skin irritation - 0.8041 80.41%
Skin corrosion - 0.9608 96.08%
Ames mutagenesis - 0.5008 50.08%
Human Ether-a-go-go-Related Gene inhibition - 0.3971 39.71%
Micronuclear + 0.7092 70.92%
Hepatotoxicity - 0.6217 62.17%
skin sensitisation - 0.8544 85.44%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7996 79.96%
Acute Oral Toxicity (c) III 0.5583 55.83%
Estrogen receptor binding + 0.7141 71.41%
Androgen receptor binding + 0.6865 68.65%
Thyroid receptor binding - 0.5214 52.14%
Glucocorticoid receptor binding + 0.5398 53.98%
Aromatase binding - 0.5862 58.62%
PPAR gamma + 0.6338 63.38%
Honey bee toxicity - 0.7685 76.85%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8593 85.93%

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 97.88% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.34% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.20% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.17% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.87% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.76% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.61% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 88.98% 91.49%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.79% 96.38%
CHEMBL3194 P02766 Transthyretin 86.47% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.20% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.15% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.96% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 85.80% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.13% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.02% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.06% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.92% 96.09%
CHEMBL2535 P11166 Glucose transporter 81.58% 98.75%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.39% 83.10%

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.
Punica granatum

Cross-Links

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PubChem 20056239
NPASS NPC255833
LOTUS LTS0024601
wikiData Q7260197