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(10S,11R)-10-(4-hydroxy-3-methoxyphenyl)-1-methoxy-6,9,10,11-tetrahydro-5H-naphtho[1,2-g]chromene-3,11-diol

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 1ea017a4-2c9f-4771-a523-bc7839201044
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 3-O-methylated isoflavonoids
IUPAC Name (10S,11R)-10-(4-hydroxy-3-methoxyphenyl)-1-methoxy-6,9,10,11-tetrahydro-5H-naphtho[1,2-g]chromene-3,11-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H24O6/c1-29-22-9-14(5-6-20(22)27)19-12-31-21-8-13-3-4-15-7-16(26)10-23(30-2)24(15)17(13)11-18(21)25(19)28/h5-11,19,25-28H,3-4,12H2,1-2H3/t19-,25+/m1/s1
InChI Key MLJDLFSBMGJEHK-CLOONOSVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H24O6
Molecular Weight 420.50 g/mol
Exact Mass 420.15728848 g/mol
Topological Polar Surface Area (TPSA) 88.40 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.09
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10S,11R)-10-(4-hydroxy-3-methoxyphenyl)-1-methoxy-6,9,10,11-tetrahydro-5H-naphtho[1,2-g]chromene-3,11-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9068 90.68%
Caco-2 - 0.5648 56.48%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8439 84.39%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8754 87.54%
OATP1B3 inhibitior + 0.9607 96.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9458 94.58%
P-glycoprotein inhibitior + 0.8390 83.90%
P-glycoprotein substrate - 0.6688 66.88%
CYP3A4 substrate + 0.6471 64.71%
CYP2C9 substrate - 0.5992 59.92%
CYP2D6 substrate + 0.5931 59.31%
CYP3A4 inhibition - 0.7225 72.25%
CYP2C9 inhibition + 0.7668 76.68%
CYP2C19 inhibition + 0.7718 77.18%
CYP2D6 inhibition - 0.7582 75.82%
CYP1A2 inhibition + 0.8508 85.08%
CYP2C8 inhibition + 0.8388 83.88%
CYP inhibitory promiscuity + 0.6395 63.95%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6461 64.61%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.8763 87.63%
Skin irritation - 0.7752 77.52%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8115 81.15%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.9139 91.39%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6595 65.95%
Acute Oral Toxicity (c) III 0.6181 61.81%
Estrogen receptor binding + 0.8926 89.26%
Androgen receptor binding + 0.6827 68.27%
Thyroid receptor binding + 0.7328 73.28%
Glucocorticoid receptor binding + 0.8016 80.16%
Aromatase binding + 0.5451 54.51%
PPAR gamma + 0.6720 67.20%
Honey bee toxicity - 0.8262 82.62%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7699 76.99%

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 99.35% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 96.79% 91.49%
CHEMBL2581 P07339 Cathepsin D 93.30% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.61% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.82% 89.62%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 91.75% 82.67%
CHEMBL4040 P28482 MAP kinase ERK2 91.21% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.92% 86.33%
CHEMBL4208 P20618 Proteasome component C5 90.20% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.95% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.23% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.84% 95.78%
CHEMBL3438 Q05513 Protein kinase C zeta 88.72% 88.48%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.58% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.50% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.43% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.98% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.86% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.27% 99.15%
CHEMBL3194 P02766 Transthyretin 82.86% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.83% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.80% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.40% 100.00%
CHEMBL2056 P21728 Dopamine D1 receptor 81.31% 91.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.20% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.91% 85.14%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.90% 94.03%
CHEMBL2535 P11166 Glucose transporter 80.57% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.33% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.22% 97.14%

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.
Pleione bulbocodioides

Cross-Links

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PubChem 102121476
LOTUS LTS0207546
wikiData Q105166720