[(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxydodeca-6,10-dien-3-yl] hydrogen carbonate

Details

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Internal ID a5139cf8-2169-4147-af2a-287ccc549354
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxydodeca-6,10-dien-3-yl] hydrogen carbonate
SMILES (Canonical) CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)CCC(C(C)(C)O)OC(=O)O
SMILES (Isomeric) C/C(=C\CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)/CC[C@H](C(C)(C)O)OC(=O)O
InChI InChI=1S/C25H32O7/c1-17(8-12-22(25(3,4)29)32-24(27)28)6-5-7-18(2)14-15-30-20-11-9-19-10-13-23(26)31-21(19)16-20/h6,9-11,13-14,16,22,29H,5,7-8,12,15H2,1-4H3,(H,27,28)/b17-6+,18-14+/t22-/m1/s1
InChI Key UVQBYRWBSPMKKU-PKAURPTQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H32O7
Molecular Weight 444.50 g/mol
Exact Mass 444.21480336 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.46
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxydodeca-6,10-dien-3-yl] hydrogen carbonate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9706 97.06%
Caco-2 - 0.7713 77.13%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8578 85.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8643 86.43%
OATP1B3 inhibitior - 0.2221 22.21%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7141 71.41%
BSEP inhibitior + 0.9457 94.57%
P-glycoprotein inhibitior + 0.8128 81.28%
P-glycoprotein substrate - 0.6923 69.23%
CYP3A4 substrate + 0.6153 61.53%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.8428 84.28%
CYP3A4 inhibition - 0.6938 69.38%
CYP2C9 inhibition - 0.6038 60.38%
CYP2C19 inhibition - 0.5355 53.55%
CYP2D6 inhibition - 0.8764 87.64%
CYP1A2 inhibition + 0.6599 65.99%
CYP2C8 inhibition - 0.5633 56.33%
CYP inhibitory promiscuity - 0.6840 68.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6554 65.54%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9660 96.60%
Skin irritation - 0.7709 77.09%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3689 36.89%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5453 54.53%
skin sensitisation - 0.8486 84.86%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.5730 57.30%
Acute Oral Toxicity (c) III 0.5436 54.36%
Estrogen receptor binding + 0.7360 73.60%
Androgen receptor binding + 0.7937 79.37%
Thyroid receptor binding + 0.6120 61.20%
Glucocorticoid receptor binding + 0.7725 77.25%
Aromatase binding + 0.7244 72.44%
PPAR gamma + 0.7916 79.16%
Honey bee toxicity - 0.8258 82.58%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
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
CHEMBL2039 P27338 Monoamine oxidase B 99.26% 92.51%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.39% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 96.89% 94.73%
CHEMBL2581 P07339 Cathepsin D 96.68% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.89% 94.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.62% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.57% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.61% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.57% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.12% 99.23%
CHEMBL1907 P15144 Aminopeptidase N 83.36% 93.31%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.78% 83.57%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.58% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.53% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.86% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.81% 89.00%

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.
Ferula assa-foetida

Cross-Links

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PubChem 46882952
LOTUS LTS0017573
wikiData Q105280039