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(1S)-1-[2,4-dihydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-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 16a4034b-d871-4e17-b48c-79164caa35c3
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 7-hydroxyflavonoids
IUPAC Name (1S)-1-[2,4-dihydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H34O9/c1-20-14-27-25-9-8-24(41)19-33(25)47-39(29-10-11-30(42)26(37(29)45)12-13-38(2,3)46)36(27)28(15-20)35-32(44)16-21(17-34(35)48-39)4-5-22-6-7-23(40)18-31(22)43/h4-11,14-19,40-46H,12-13H2,1-3H3/b5-4+/t39-/m1/s1
InChI Key ROUXXXDUAXDTMT-BATGZJOISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H34O9
Molecular Weight 646.70 g/mol
Exact Mass 646.22028266 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 7.42
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S)-1-[2,4-dihydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9471 94.71%
Caco-2 - 0.8171 81.71%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6612 66.12%
OATP2B1 inhibitior - 0.7164 71.64%
OATP1B1 inhibitior + 0.7802 78.02%
OATP1B3 inhibitior + 0.8892 88.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9886 98.86%
P-glycoprotein inhibitior + 0.8377 83.77%
P-glycoprotein substrate + 0.6639 66.39%
CYP3A4 substrate + 0.6801 68.01%
CYP2C9 substrate - 0.6343 63.43%
CYP2D6 substrate - 0.7524 75.24%
CYP3A4 inhibition - 0.7960 79.60%
CYP2C9 inhibition - 0.8090 80.90%
CYP2C19 inhibition - 0.8462 84.62%
CYP2D6 inhibition - 0.9066 90.66%
CYP1A2 inhibition - 0.8176 81.76%
CYP2C8 inhibition + 0.8978 89.78%
CYP inhibitory promiscuity - 0.6835 68.35%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5731 57.31%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8145 81.45%
Skin irritation - 0.7392 73.92%
Skin corrosion - 0.9008 90.08%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9333 93.33%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8307 83.07%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7116 71.16%
Acute Oral Toxicity (c) III 0.3779 37.79%
Estrogen receptor binding + 0.8694 86.94%
Androgen receptor binding + 0.8240 82.40%
Thyroid receptor binding + 0.6639 66.39%
Glucocorticoid receptor binding + 0.8146 81.46%
Aromatase binding + 0.6405 64.05%
PPAR gamma + 0.7991 79.91%
Honey bee toxicity - 0.7593 75.93%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9822 98.22%

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 99.86% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.91% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.26% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.24% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.02% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.94% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 95.45% 94.73%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.42% 90.93%
CHEMBL3194 P02766 Transthyretin 92.13% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.20% 95.17%
CHEMBL242 Q92731 Estrogen receptor beta 90.63% 98.35%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.84% 99.15%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.18% 91.79%
CHEMBL4208 P20618 Proteasome component C5 88.17% 90.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.72% 85.31%
CHEMBL240 Q12809 HERG 87.62% 89.76%
CHEMBL1907 P15144 Aminopeptidase N 87.03% 93.31%
CHEMBL230 P35354 Cyclooxygenase-2 86.55% 89.63%
CHEMBL4581 P52732 Kinesin-like protein 1 85.60% 93.18%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.10% 91.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.76% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.70% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.01% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.97% 93.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.69% 90.24%
CHEMBL2104 Q99571 P2X purinoceptor 4 81.42% 97.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.12% 89.62%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.07% 92.50%

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.
Sorocea bonplandii

Cross-Links

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PubChem 163193555
LOTUS LTS0178742
wikiData Q105242481