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7,7''-Di-O-Methyltetrahydrohinokiflavone

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 02fbd3a8-490d-463b-b57f-9f87770e0f26
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name (2S)-5-hydroxy-6-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
SMILES (Canonical) COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)OC4=C(C=C5C(=C4O)C(=O)CC(O5)C6=CC=C(C=C6)O)OC)O
SMILES (Isomeric) COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)OC4=C(C=C5C(=C4O)C(=O)C[C@H](O5)C6=CC=C(C=C6)O)OC)O
InChI InChI=1S/C32H26O10/c1-38-20-11-21(34)29-22(35)13-24(41-26(29)12-20)17-5-9-19(10-6-17)40-32-28(39-2)15-27-30(31(32)37)23(36)14-25(42-27)16-3-7-18(33)8-4-16/h3-12,15,24-25,33-34,37H,13-14H2,1-2H3/t24-,25-/m0/s1
InChI Key KVNWMXUTPZTXHZ-DQEYMECFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H26O10
Molecular Weight 570.50 g/mol
Exact Mass 570.15259702 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 6.03
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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(2S)-5-hydroxy-6-(4-((2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
(2S)-5-Hydroxy-6-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
RefChem:105514
7,7''-Di-O-methyltetrahydro-hinokiflavone
267428-11-5

2D Structure

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2D Structure of 7,7''-Di-O-Methyltetrahydrohinokiflavone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8995 89.95%
Caco-2 - 0.8225 82.25%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8293 82.93%
OATP2B1 inhibitior - 0.7146 71.46%
OATP1B1 inhibitior + 0.9027 90.27%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9187 91.87%
P-glycoprotein inhibitior + 0.8797 87.97%
P-glycoprotein substrate - 0.8660 86.60%
CYP3A4 substrate + 0.6195 61.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7585 75.85%
CYP3A4 inhibition - 0.6623 66.23%
CYP2C9 inhibition + 0.7395 73.95%
CYP2C19 inhibition + 0.6209 62.09%
CYP2D6 inhibition - 0.6310 63.10%
CYP1A2 inhibition + 0.5375 53.75%
CYP2C8 inhibition + 0.6948 69.48%
CYP inhibitory promiscuity - 0.5452 54.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5832 58.32%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.7541 75.41%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.5054 50.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4370 43.70%
Micronuclear + 0.8459 84.59%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9355 93.55%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5871 58.71%
Acute Oral Toxicity (c) III 0.5013 50.13%
Estrogen receptor binding + 0.8464 84.64%
Androgen receptor binding + 0.7506 75.06%
Thyroid receptor binding + 0.6407 64.07%
Glucocorticoid receptor binding + 0.8613 86.13%
Aromatase binding + 0.5940 59.40%
PPAR gamma + 0.7058 70.58%
Honey bee toxicity - 0.8008 80.08%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5051 50.51%
Fish aquatic toxicity + 0.8278 82.78%

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 99.14% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.27% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.59% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.04% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.85% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.71% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.80% 97.09%
CHEMBL4208 P20618 Proteasome component C5 93.52% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.32% 99.17%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.75% 91.79%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.50% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.47% 94.45%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 89.05% 92.68%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.28% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.72% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.15% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.59% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.11% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.44% 98.75%
CHEMBL3194 P02766 Transthyretin 84.17% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.52% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.15% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.70% 96.21%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.21% 95.78%
CHEMBL3438 Q05513 Protein kinase C zeta 82.00% 88.48%
CHEMBL2581 P07339 Cathepsin D 81.11% 98.95%

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.
Cycas beddomei

Cross-Links

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PubChem 15886440
LOTUS LTS0260653
wikiData Q105146632