PlantaeDB Logo
Login Sign-up

(3R,7S)-3-Hydroxy-7-[2,6-dihydroxy-4-methoxy-3-(3-phenylpropenoyl)phenyl]-7-(4-hydroxyphenyl)-1-phenyl-5-heptene

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

Top
Internal ID 3f0f7f2a-b2e9-4eac-829a-0c0acb6b53e7
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name (E)-1-[2,4-dihydroxy-3-[(E,1S,5R)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one
SMILES (Canonical) COC1=C(C(=C(C(=C1)O)C(C=CCC(CCC2=CC=CC=C2)O)C3=CC=C(C=C3)O)O)C(=O)C=CC4=CC=CC=C4
SMILES (Isomeric) COC1=C(C(=C(C(=C1)O)[C@@H](/C=C/C[C@@H](CCC2=CC=CC=C2)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=CC=C4
InChI InChI=1S/C35H34O6/c1-41-32-23-31(39)33(35(40)34(32)30(38)22-16-25-11-6-3-7-12-25)29(26-17-20-28(37)21-18-26)14-8-13-27(36)19-15-24-9-4-2-5-10-24/h2-12,14,16-18,20-23,27,29,36-37,39-40H,13,15,19H2,1H3/b14-8+,22-16+/t27-,29-/m0/s1
InChI Key DJTINKKXBIBDGX-ABBSEULXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C35H34O6
Molecular Weight 550.60 g/mol
Exact Mass 550.23553880 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.78
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

Top
(E)-1-[2,4-dihydroxy-3-[(E,1S,5R)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one

2D Structure

Top
2D Structure of (3R,7S)-3-Hydroxy-7-[2,6-dihydroxy-4-methoxy-3-(3-phenylpropenoyl)phenyl]-7-(4-hydroxyphenyl)-1-phenyl-5-heptene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9830 98.30%
Caco-2 - 0.8797 87.97%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8723 87.23%
OATP2B1 inhibitior - 0.5685 56.85%
OATP1B1 inhibitior + 0.8089 80.89%
OATP1B3 inhibitior + 0.9410 94.10%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9088 90.88%
BSEP inhibitior + 0.9473 94.73%
P-glycoprotein inhibitior + 0.8551 85.51%
P-glycoprotein substrate + 0.7566 75.66%
CYP3A4 substrate + 0.6656 66.56%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8192 81.92%
CYP3A4 inhibition + 0.6678 66.78%
CYP2C9 inhibition + 0.5297 52.97%
CYP2C19 inhibition + 0.7368 73.68%
CYP2D6 inhibition - 0.8155 81.55%
CYP1A2 inhibition + 0.8299 82.99%
CYP2C8 inhibition + 0.8005 80.05%
CYP inhibitory promiscuity + 0.6312 63.12%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8582 85.82%
Carcinogenicity (trinary) Non-required 0.7110 71.10%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.7488 74.88%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8899 88.99%
Micronuclear - 0.6482 64.82%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.7726 77.26%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8712 87.12%
Acute Oral Toxicity (c) III 0.6598 65.98%
Estrogen receptor binding + 0.8474 84.74%
Androgen receptor binding + 0.8306 83.06%
Thyroid receptor binding + 0.6153 61.53%
Glucocorticoid receptor binding + 0.7711 77.11%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7259 72.59%
Honey bee toxicity - 0.7258 72.58%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9634 96.34%

Targets

Top

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 98.75% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.13% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.40% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.10% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.16% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.96% 95.50%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 92.36% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.93% 94.62%
CHEMBL2535 P11166 Glucose transporter 91.65% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.16% 96.00%
CHEMBL1255126 O15151 Protein Mdm4 90.65% 90.20%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.70% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.90% 93.99%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.90% 94.08%
CHEMBL3401 O75469 Pregnane X receptor 87.44% 94.73%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.10% 91.71%
CHEMBL1907 P15144 Aminopeptidase N 85.36% 93.31%
CHEMBL3194 P02766 Transthyretin 85.04% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.47% 85.14%
CHEMBL4208 P20618 Proteasome component C5 83.10% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.67% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.42% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.16% 100.00%

Plants that contains it

Top
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.
Alpinia pinnanensis

Cross-Links

Top
PubChem 11613685
LOTUS LTS0275732
wikiData Q104982790