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3,6,10,24-Tetrahydroxy-20-(5-hydroxy-2,2-dimethylchromen-8-yl)-30-methyl-14-(3-methylbut-2-enyl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.02,18.04,16.06,14.08,13.022,27.028,32]dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-one

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 6eef33d0-bc60-4d9a-a9dd-e5ec7004fbcb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans
IUPAC Name 3,6,10,24-tetrahydroxy-20-(5-hydroxy-2,2-dimethylchromen-8-yl)-30-methyl-14-(3-methylbut-2-enyl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.02,18.04,16.06,14.08,13.022,27.028,32]dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H40O11/c1-21(2)12-15-43-29-9-7-24(47)19-33(29)55-45(43,51)41(50)37-35(52-43)20-34-36(39(37)49)28-17-22(3)16-27-25-8-6-23(46)18-32(25)53-44(54-34,38(27)28)30-10-11-31(48)26-13-14-42(4,5)56-40(26)30/h6-14,17-20,27-28,38,46-49,51H,15-16H2,1-5H3
InChI Key MGISFAXYYUFOCQ-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C45H40O11
Molecular Weight 756.80 g/mol
Exact Mass 756.25706209 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 7.60
Atomic LogP (AlogP) 8.07
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,6,10,24-Tetrahydroxy-20-(5-hydroxy-2,2-dimethylchromen-8-yl)-30-methyl-14-(3-methylbut-2-enyl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.02,18.04,16.06,14.08,13.022,27.028,32]dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9934 99.34%
Caco-2 - 0.8453 84.53%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7605 76.05%
OATP2B1 inhibitior - 0.7094 70.94%
OATP1B1 inhibitior + 0.7878 78.78%
OATP1B3 inhibitior - 0.2426 24.26%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9974 99.74%
P-glycoprotein inhibitior + 0.8369 83.69%
P-glycoprotein substrate + 0.7739 77.39%
CYP3A4 substrate + 0.7274 72.74%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.8243 82.43%
CYP3A4 inhibition - 0.7709 77.09%
CYP2C9 inhibition + 0.7190 71.90%
CYP2C19 inhibition + 0.6468 64.68%
CYP2D6 inhibition - 0.8739 87.39%
CYP1A2 inhibition - 0.7832 78.32%
CYP2C8 inhibition + 0.8361 83.61%
CYP inhibitory promiscuity + 0.6089 60.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4579 45.79%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.7190 71.90%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis + 0.6163 61.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8067 80.67%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.6448 64.48%
skin sensitisation - 0.7434 74.34%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6447 64.47%
Acute Oral Toxicity (c) I 0.3938 39.38%
Estrogen receptor binding + 0.8566 85.66%
Androgen receptor binding + 0.7825 78.25%
Thyroid receptor binding + 0.6655 66.55%
Glucocorticoid receptor binding + 0.8414 84.14%
Aromatase binding + 0.6265 62.65%
PPAR gamma + 0.7813 78.13%
Honey bee toxicity - 0.7343 73.43%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9965 99.65%

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 99.76% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.39% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.82% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.31% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.99% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.19% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.71% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.36% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.30% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.19% 99.23%
CHEMBL3038469 P24941 CDK2/Cyclin A 91.18% 91.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.52% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 90.04% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.89% 95.56%
CHEMBL1914 P06276 Butyrylcholinesterase 89.82% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.09% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.82% 99.15%
CHEMBL4208 P20618 Proteasome component C5 87.63% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 87.05% 94.73%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.75% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 86.48% 91.19%
CHEMBL4581 P52732 Kinesin-like protein 1 85.86% 93.18%
CHEMBL217 P14416 Dopamine D2 receptor 83.60% 95.62%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.98% 94.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.77% 93.40%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.55% 85.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.42% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.11% 93.56%

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
Sorocea guilleminiana

Cross-Links

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PubChem 162890059
LOTUS LTS0248718
wikiData Q104403242