Terpecurcumin U

Details

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Internal ID 0a6ec831-f6f7-42af-80b4-8c5f4e5a311e
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids
IUPAC Name 6-[5-hydroxy-2-[4-[(1E,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxohepta-1,4,6-trienyl]phenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one
SMILES (Canonical) CC1=CC(C(CC1O)C(C)CC(=O)C=C(C)C)OC2=CC=C(C=C2)C=CC(=O)C=C(C=CC3=CC(=C(C=C3)O)OC)O
SMILES (Isomeric) CC1=CC(C(CC1O)C(C)CC(=O)C=C(C)C)OC2=CC=C(C=C2)/C=C/C(=O)C=C(/C=C/C3=CC(=C(C=C3)O)OC)O
InChI InChI=1S/C35H40O7/c1-22(2)16-29(38)17-23(3)31-21-33(40)24(4)18-34(31)42-30-13-8-25(9-14-30)6-11-27(36)20-28(37)12-7-26-10-15-32(39)35(19-26)41-5/h6-16,18-20,23,31,33-34,37,39-40H,17,21H2,1-5H3/b11-6+,12-7+,28-20?
InChI Key YIZNZTLTBSCTAM-KYPDWISVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H40O7
Molecular Weight 572.70 g/mol
Exact Mass 572.27740361 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.77
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Terpecurcumin U

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9943 99.43%
Caco-2 - 0.8324 83.24%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7856 78.56%
OATP2B1 inhibitior + 0.7134 71.34%
OATP1B1 inhibitior + 0.9016 90.16%
OATP1B3 inhibitior + 0.8832 88.32%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8564 85.64%
BSEP inhibitior + 0.9694 96.94%
P-glycoprotein inhibitior + 0.8316 83.16%
P-glycoprotein substrate + 0.5424 54.24%
CYP3A4 substrate + 0.6446 64.46%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8399 83.99%
CYP3A4 inhibition - 0.5160 51.60%
CYP2C9 inhibition - 0.5130 51.30%
CYP2C19 inhibition + 0.7493 74.93%
CYP2D6 inhibition - 0.6412 64.12%
CYP1A2 inhibition + 0.6848 68.48%
CYP2C8 inhibition + 0.6953 69.53%
CYP inhibitory promiscuity - 0.6735 67.35%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8082 80.82%
Carcinogenicity (trinary) Non-required 0.6998 69.98%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9231 92.31%
Skin irritation - 0.8376 83.76%
Skin corrosion - 0.9656 96.56%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7964 79.64%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.6464 64.64%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.8608 86.08%
Acute Oral Toxicity (c) III 0.5432 54.32%
Estrogen receptor binding + 0.8211 82.11%
Androgen receptor binding + 0.7276 72.76%
Thyroid receptor binding + 0.6594 65.94%
Glucocorticoid receptor binding + 0.8187 81.87%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7630 76.30%
Honey bee toxicity - 0.7517 75.17%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.95% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.14% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.36% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.91% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.50% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.82% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.96% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.37% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.41% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.16% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.06% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.47% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.03% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 85.02% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.77% 91.07%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.02% 96.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.51% 89.62%
CHEMBL4208 P20618 Proteasome component C5 83.44% 90.00%
CHEMBL3194 P02766 Transthyretin 83.44% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.61% 95.89%
CHEMBL2581 P07339 Cathepsin D 82.14% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.05% 90.71%

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.
Curcuma longa

Cross-Links

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PubChem 102230695
NPASS NPC127607