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Bipolahydroquinone C

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 325cc759-27d1-4542-bf3c-a9b3f8803d41
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name (E,2S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-8,11,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-one
SMILES (Canonical) CC=C(C)C(=O)C(C)C1=CC(=C2C(C3C4(CCC(OC4CCC3(OC2=C1O)C)C(C)(C)O)C)O)O
SMILES (Isomeric) C/C=C(\C)/C(=O)[C@@H](C)C1=CC(=C2[C@H]([C@@H]3[C@]4(CC[C@@H](O[C@@H]4CC[C@]3(OC2=C1O)C)C(C)(C)O)C)O)O
InChI InChI=1S/C28H40O7/c1-8-14(2)21(30)15(3)16-13-17(29)20-23(32)25-27(6)11-9-18(26(4,5)33)34-19(27)10-12-28(25,7)35-24(20)22(16)31/h8,13,15,18-19,23,25,29,31-33H,9-12H2,1-7H3/b14-8+/t15-,18+,19+,23+,25+,27-,28+/m0/s1
InChI Key DKRLMXICUMBKMK-SXPMMVDJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H40O7
Molecular Weight 488.60 g/mol
Exact Mass 488.27740361 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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(E,2S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-8,11,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-one
(E,2S)-2-((3R,4aR,6aR,12S,12aS,12bR)-8,11,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano(3,2-a)xanthen-9-yl)-4-methylhex-4-en-3-one
RefChem:119926
CHEMBL4448733
CHEBI:224626

2D Structure

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2D Structure of Bipolahydroquinone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9776 97.76%
Caco-2 - 0.6609 66.09%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6906 69.06%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8213 82.13%
OATP1B3 inhibitior + 0.8551 85.51%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5635 56.35%
BSEP inhibitior + 0.9113 91.13%
P-glycoprotein inhibitior + 0.6061 60.61%
P-glycoprotein substrate + 0.5257 52.57%
CYP3A4 substrate + 0.6965 69.65%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8343 83.43%
CYP3A4 inhibition - 0.7778 77.78%
CYP2C9 inhibition - 0.7245 72.45%
CYP2C19 inhibition - 0.6145 61.45%
CYP2D6 inhibition - 0.8601 86.01%
CYP1A2 inhibition + 0.7129 71.29%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.7282 72.82%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6692 66.92%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9174 91.74%
Skin irritation - 0.6268 62.68%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis - 0.5054 50.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4190 41.90%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5908 59.08%
skin sensitisation - 0.7688 76.88%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.9219 92.19%
Acute Oral Toxicity (c) III 0.5393 53.93%
Estrogen receptor binding + 0.8394 83.94%
Androgen receptor binding + 0.6894 68.94%
Thyroid receptor binding + 0.6099 60.99%
Glucocorticoid receptor binding + 0.7753 77.53%
Aromatase binding + 0.8148 81.48%
PPAR gamma + 0.6923 69.23%
Honey bee toxicity - 0.7984 79.84%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9917 99.17%

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 99.52% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.33% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.31% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.71% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.14% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 90.36% 94.73%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.45% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.04% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.77% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.76% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.52% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.09% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.83% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 85.15% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.39% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.96% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.80% 90.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.69% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.40% 96.77%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.99% 97.21%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.73% 85.11%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.36% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.19% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.13% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 145721084
LOTUS LTS0224637
wikiData Q104983630