(R)-(+)-Oxypeucedanin Hydrate

Details

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Internal ID 03c58abd-18c7-41f6-9cfa-3d82c7ff73ee
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
IUPAC Name 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one;hydrate
SMILES (Canonical) CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O.O
SMILES (Isomeric) CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O.O
InChI InChI=1S/C16H16O6.H2O/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11;/h3-7,13,17,19H,8H2,1-2H3;1H2/t13-;/m1./s1
InChI Key ZHHBWHODQHTHPS-BTQNPOSSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H18O7
Molecular Weight 322.31 g/mol
Exact Mass 322.10525291 g/mol
Topological Polar Surface Area (TPSA) 90.10 Ų
XlogP 0.00
Atomic LogP (AlogP) 1.23
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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(R)-(+)-Oxypeucedanin Hydrate

2D Structure

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2D Structure of (R)-(+)-Oxypeucedanin Hydrate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9651 96.51%
Caco-2 + 0.4911 49.11%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7881 78.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9248 92.48%
OATP1B3 inhibitior + 0.8687 86.87%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6642 66.42%
P-glycoprotein inhibitior - 0.8204 82.04%
P-glycoprotein substrate - 0.7560 75.60%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.6661 66.61%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9059 90.59%
CYP2C9 inhibition - 0.8992 89.92%
CYP2C19 inhibition - 0.8438 84.38%
CYP2D6 inhibition - 0.8449 84.49%
CYP1A2 inhibition - 0.6818 68.18%
CYP2C8 inhibition - 0.6818 68.18%
CYP inhibitory promiscuity - 0.8875 88.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5492 54.92%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.7444 74.44%
Skin irritation - 0.7895 78.95%
Skin corrosion - 0.9431 94.31%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7201 72.01%
Micronuclear - 0.5167 51.67%
Hepatotoxicity + 0.6783 67.83%
skin sensitisation - 0.7941 79.41%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.9052 90.52%
Acute Oral Toxicity (c) III 0.7009 70.09%
Estrogen receptor binding + 0.8330 83.30%
Androgen receptor binding + 0.8332 83.32%
Thyroid receptor binding + 0.6487 64.87%
Glucocorticoid receptor binding + 0.7372 73.72%
Aromatase binding + 0.7025 70.25%
PPAR gamma + 0.8690 86.90%
Honey bee toxicity - 0.8169 81.69%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9222 92.22%

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 97.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.58% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.32% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 91.92% 94.73%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 91.25% 94.03%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 90.58% 93.65%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.49% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.59% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.87% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.84% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 86.54% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.89% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.13% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.80% 89.34%
CHEMBL4040 P28482 MAP kinase ERK2 81.26% 83.82%
CHEMBL2535 P11166 Glucose transporter 80.59% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.14% 100.00%

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.
Angelica dahurica
Citrus medica
Glehnia littoralis
Hansenia forbesii
Hansenia weberbaueriana
Peucedanum japonicum

Cross-Links

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PubChem 53319618
NPASS NPC303210