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8-[2-Hydroxy-6-[2-(3-hydroxyphenyl)ethenyl]-4-methoxyphenyl]-6-methoxy-9,10-dihydrophenanthrene-2,5-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 724e490d-df0e-4a65-81cb-e70a172016bf
Taxonomy Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
IUPAC Name 8-[2-hydroxy-6-[2-(3-hydroxyphenyl)ethenyl]-4-methoxyphenyl]-6-methoxy-9,10-dihydrophenanthrene-2,5-diol
SMILES (Canonical) COC1=CC(=C(C(=C1)O)C2=CC(=C(C3=C2CCC4=C3C=CC(=C4)O)O)OC)C=CC5=CC(=CC=C5)O
SMILES (Isomeric) COC1=CC(=C(C(=C1)O)C2=CC(=C(C3=C2CCC4=C3C=CC(=C4)O)O)OC)C=CC5=CC(=CC=C5)O
InChI InChI=1S/C30H26O6/c1-35-22-14-19(7-6-17-4-3-5-20(31)12-17)28(26(33)15-22)25-16-27(36-2)30(34)29-23-11-9-21(32)13-18(23)8-10-24(25)29/h3-7,9,11-16,31-34H,8,10H2,1-2H3
InChI Key LQERJUHUFBNBNO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H26O6
Molecular Weight 482.50 g/mol
Exact Mass 482.17293854 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.13
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[2-Hydroxy-6-[2-(3-hydroxyphenyl)ethenyl]-4-methoxyphenyl]-6-methoxy-9,10-dihydrophenanthrene-2,5-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9822 98.22%
Caco-2 - 0.6449 64.49%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7965 79.65%
OATP2B1 inhibitior - 0.7186 71.86%
OATP1B1 inhibitior + 0.8290 82.90%
OATP1B3 inhibitior + 0.9717 97.17%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9907 99.07%
P-glycoprotein inhibitior + 0.8959 89.59%
P-glycoprotein substrate - 0.5187 51.87%
CYP3A4 substrate + 0.6626 66.26%
CYP2C9 substrate + 0.5617 56.17%
CYP2D6 substrate + 0.4451 44.51%
CYP3A4 inhibition - 0.5663 56.63%
CYP2C9 inhibition + 0.7993 79.93%
CYP2C19 inhibition + 0.7374 73.74%
CYP2D6 inhibition - 0.8039 80.39%
CYP1A2 inhibition + 0.9244 92.44%
CYP2C8 inhibition + 0.8704 87.04%
CYP inhibitory promiscuity + 0.8348 83.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8063 80.63%
Carcinogenicity (trinary) Non-required 0.4862 48.62%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.6689 66.89%
Skin irritation - 0.6500 65.00%
Skin corrosion - 0.9065 90.65%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8664 86.64%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.5411 54.11%
skin sensitisation - 0.8147 81.47%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8692 86.92%
Acute Oral Toxicity (c) III 0.5115 51.15%
Estrogen receptor binding + 0.9329 93.29%
Androgen receptor binding + 0.8920 89.20%
Thyroid receptor binding + 0.7283 72.83%
Glucocorticoid receptor binding + 0.8323 83.23%
Aromatase binding + 0.6617 66.17%
PPAR gamma + 0.8139 81.39%
Honey bee toxicity - 0.8450 84.50%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9757 97.57%

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 99.61% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.75% 95.56%
CHEMBL242 Q92731 Estrogen receptor beta 96.56% 98.35%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.47% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.35% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 94.47% 91.00%
CHEMBL2535 P11166 Glucose transporter 93.83% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.76% 96.00%
CHEMBL3194 P02766 Transthyretin 92.54% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 91.16% 91.49%
CHEMBL2581 P07339 Cathepsin D 91.02% 98.95%
CHEMBL240 Q12809 HERG 90.11% 89.76%
CHEMBL267 P12931 Tyrosine-protein kinase SRC 90.05% 95.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.01% 95.89%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 90.01% 91.79%
CHEMBL4208 P20618 Proteasome component C5 89.97% 90.00%
CHEMBL1907 P15144 Aminopeptidase N 88.52% 93.31%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.05% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.55% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.26% 89.62%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 85.50% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.45% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.43% 91.07%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 84.58% 81.29%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 82.11% 98.11%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 81.79% 89.32%
CHEMBL3401 O75469 Pregnane X receptor 81.48% 94.73%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 80.79% 83.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.35% 93.99%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.30% 99.18%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.25% 93.40%

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.
Pholidota chinensis

Cross-Links

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PubChem 163084801
LOTUS LTS0235540
wikiData Q105155490