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(2S)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol

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 f4b95543-1613-4efb-8939-c5462ad55e09
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name (2S)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
SMILES (Canonical) CC1=C2C(=CC(=C1O)C(CCC3=C(C=C(C=C3)O)OC)C4=CC=C(C=C4)O)CCC(O2)C5=CC=C(C=C5)O
SMILES (Isomeric) CC1=C2C(=CC(=C1O)[C@H](CCC3=C(C=C(C=C3)O)OC)C4=CC=C(C=C4)O)CC[C@H](O2)C5=CC=C(C=C5)O
InChI InChI=1S/C32H32O6/c1-19-31(36)28(17-23-9-16-29(38-32(19)23)21-5-12-25(34)13-6-21)27(20-3-10-24(33)11-4-20)15-8-22-7-14-26(35)18-30(22)37-2/h3-7,10-14,17-18,27,29,33-36H,8-9,15-16H2,1-2H3/t27-,29+/m1/s1
InChI Key ZYNHARKRZSKBAU-PXJZQJOASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H32O6
Molecular Weight 512.60 g/mol
Exact Mass 512.21988874 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 6.90
Atomic LogP (AlogP) 6.66
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9038 90.38%
Caco-2 - 0.7422 74.22%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8562 85.62%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.8344 83.44%
OATP1B3 inhibitior + 0.9625 96.25%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9447 94.47%
P-glycoprotein inhibitior + 0.9146 91.46%
P-glycoprotein substrate + 0.6341 63.41%
CYP3A4 substrate + 0.6606 66.06%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate + 0.5342 53.42%
CYP3A4 inhibition - 0.6502 65.02%
CYP2C9 inhibition + 0.7399 73.99%
CYP2C19 inhibition + 0.7828 78.28%
CYP2D6 inhibition - 0.6663 66.63%
CYP1A2 inhibition + 0.7542 75.42%
CYP2C8 inhibition + 0.7385 73.85%
CYP inhibitory promiscuity + 0.8656 86.56%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6381 63.81%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.8699 86.99%
Skin irritation - 0.7963 79.63%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.7337 73.37%
Human Ether-a-go-go-Related Gene inhibition + 0.9646 96.46%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.6219 62.19%
skin sensitisation - 0.9139 91.39%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9518 95.18%
Acute Oral Toxicity (c) III 0.4324 43.24%
Estrogen receptor binding + 0.8796 87.96%
Androgen receptor binding + 0.7699 76.99%
Thyroid receptor binding + 0.7309 73.09%
Glucocorticoid receptor binding + 0.8156 81.56%
Aromatase binding - 0.5558 55.58%
PPAR gamma + 0.6129 61.29%
Honey bee toxicity - 0.7746 77.46%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.7277 72.77%

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 98.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.96% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 97.49% 95.89%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 93.54% 91.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.74% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.33% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.92% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.90% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.89% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.86% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.31% 86.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.27% 89.05%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.69% 95.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.42% 89.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.24% 100.00%
CHEMBL2535 P11166 Glucose transporter 83.85% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.44% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.93% 85.14%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 82.68% 95.55%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 81.88% 94.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.53% 94.00%
CHEMBL4581 P52732 Kinesin-like protein 1 81.05% 93.18%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.53% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.40% 90.71%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.38% 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.
Dracaena cambodiana

Cross-Links

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PubChem 162887956
LOTUS LTS0036565
wikiData Q105386284