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(2R,3S)-3-[(E)-4,8-dimethyl-6-oxonon-3-enyl]-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one

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 b5cf1cfe-9307-4ce6-85ac-2a28d2c04457
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
IUPAC Name (2R,3S)-3-[(E)-4,8-dimethyl-6-oxonon-3-enyl]-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one
SMILES (Canonical) CC1C(C2=C(O1)C3=C(C=C(C=C3)OC)OC2=O)(C)CCC=C(C)CC(=O)CC(C)C
SMILES (Isomeric) C[C@@H]1[C@@](C2=C(O1)C3=C(C=C(C=C3)OC)OC2=O)(C)CC/C=C(\C)/CC(=O)CC(C)C
InChI InChI=1S/C25H32O5/c1-15(2)12-18(26)13-16(3)8-7-11-25(5)17(4)29-23-20-10-9-19(28-6)14-21(20)30-24(27)22(23)25/h8-10,14-15,17H,7,11-13H2,1-6H3/b16-8+/t17-,25-/m1/s1
InChI Key BARNHVLIPVGYOX-GEQKCUNQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H32O5
Molecular Weight 412.50 g/mol
Exact Mass 412.22497412 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.57
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S)-3-[(E)-4,8-dimethyl-6-oxonon-3-enyl]-7-methoxy-2,3-dimethyl-2H-furo[3,2-c]chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 - 0.5129 51.29%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.8452 84.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8916 89.16%
OATP1B3 inhibitior + 0.8989 89.89%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9569 95.69%
P-glycoprotein inhibitior + 0.8031 80.31%
P-glycoprotein substrate + 0.6667 66.67%
CYP3A4 substrate + 0.6766 67.66%
CYP2C9 substrate + 0.6172 61.72%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition + 0.5668 56.68%
CYP2C9 inhibition - 0.7162 71.62%
CYP2C19 inhibition - 0.5854 58.54%
CYP2D6 inhibition - 0.8785 87.85%
CYP1A2 inhibition - 0.5980 59.80%
CYP2C8 inhibition - 0.6691 66.91%
CYP inhibitory promiscuity - 0.5314 53.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5795 57.95%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.7597 75.97%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7318 73.18%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.5167 51.67%
skin sensitisation - 0.8199 81.99%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8948 89.48%
Acute Oral Toxicity (c) I 0.4426 44.26%
Estrogen receptor binding + 0.8042 80.42%
Androgen receptor binding + 0.7685 76.85%
Thyroid receptor binding + 0.5913 59.13%
Glucocorticoid receptor binding + 0.7244 72.44%
Aromatase binding + 0.6913 69.13%
PPAR gamma + 0.7369 73.69%
Honey bee toxicity - 0.7411 74.11%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7100 71.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.67% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.89% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.17% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.16% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.38% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 90.07% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.02% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.81% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.36% 89.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.82% 85.30%
CHEMBL1907 P15144 Aminopeptidase N 88.36% 93.31%
CHEMBL2535 P11166 Glucose transporter 87.42% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.33% 99.15%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.95% 83.57%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.33% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.48% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.28% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.72% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.19% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.10% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.95% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.85% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.82% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.79% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.66% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.77% 97.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.30% 96.09%
CHEMBL4531 P17931 Galectin-3 80.27% 96.90%

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 pallida

Cross-Links

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PubChem 101026969
LOTUS LTS0213311
wikiData Q104922373