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N-[[6-[3-(6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enamide

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 271a1d6a-5b6c-4123-b1e4-49a65dac4c39
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
IUPAC Name N-[[6-[3-(6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H47NO11/c1-14(2)8-17(13-33)27(38)28(39)32-29(41-7)23-12-24(37)31(5,6)25(42-23)11-20(35)16(4)22-9-18-15(3)19(34)10-21(36)26(18)30(40)43-22/h10,16-17,20,22-25,27,29,33-38H,1,8-9,11-13H2,2-7H3,(H,32,39)
InChI Key MKFHUMRNGHHQKJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H47NO11
Molecular Weight 609.70 g/mol
Exact Mass 609.31491132 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.44
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[[6-[3-(6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8084 80.84%
Caco-2 - 0.8263 82.63%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4528 45.28%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.7972 79.72%
OATP1B3 inhibitior + 0.9093 90.93%
MATE1 inhibitior - 0.8446 84.46%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6723 67.23%
P-glycoprotein inhibitior + 0.6474 64.74%
P-glycoprotein substrate + 0.7950 79.50%
CYP3A4 substrate + 0.7247 72.47%
CYP2C9 substrate - 0.5958 59.58%
CYP2D6 substrate - 0.8624 86.24%
CYP3A4 inhibition - 0.7049 70.49%
CYP2C9 inhibition - 0.7691 76.91%
CYP2C19 inhibition - 0.8194 81.94%
CYP2D6 inhibition - 0.9040 90.40%
CYP1A2 inhibition - 0.7260 72.60%
CYP2C8 inhibition + 0.6306 63.06%
CYP inhibitory promiscuity - 0.8320 83.20%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6426 64.26%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9240 92.40%
Skin irritation - 0.7624 76.24%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3606 36.06%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5734 57.34%
skin sensitisation - 0.8363 83.63%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4832 48.32%
Acute Oral Toxicity (c) III 0.6334 63.34%
Estrogen receptor binding + 0.7914 79.14%
Androgen receptor binding + 0.6843 68.43%
Thyroid receptor binding + 0.5414 54.14%
Glucocorticoid receptor binding + 0.7673 76.73%
Aromatase binding + 0.7681 76.81%
PPAR gamma + 0.6629 66.29%
Honey bee toxicity - 0.5761 57.61%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6247 62.47%
Fish aquatic toxicity + 0.9598 95.98%

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%
CHEMBL2581 P07339 Cathepsin D 98.69% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.23% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 97.44% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.39% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.70% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 93.10% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.98% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.73% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 92.57% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.09% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.92% 99.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.77% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.79% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.16% 91.07%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.54% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.51% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 86.28% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.23% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.11% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.72% 96.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.82% 89.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.62% 99.23%
CHEMBL5028 O14672 ADAM10 82.54% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.21% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.81% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.22% 86.33%

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 162869282
LOTUS LTS0123035
wikiData Q105165910