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[7a-Hydroxy-3-(1-hydroxy-4-methylpent-3-enyl)-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 3-(3-methyloxiran-2-yl)prop-2-enoate

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 16c0eeb7-eadb-4fc8-b7c5-e3c128ad3296
Taxonomy Organoheterocyclic compounds > Isobenzofurans
IUPAC Name [7a-hydroxy-3-(1-hydroxy-4-methylpent-3-enyl)-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 3-(3-methyloxiran-2-yl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H34O7/c1-13(2)6-8-17(23)21(4)20-19(26-5)16(10-11-22(20,25)12-27-21)29-18(24)9-7-15-14(3)28-15/h6-7,9,14-17,19-20,23,25H,8,10-12H2,1-5H3
InChI Key PYDIXUYHVOZYTI-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H34O7
Molecular Weight 410.50 g/mol
Exact Mass 410.23045342 g/mol
Topological Polar Surface Area (TPSA) 97.80 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [7a-Hydroxy-3-(1-hydroxy-4-methylpent-3-enyl)-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 3-(3-methyloxiran-2-yl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9766 97.66%
Caco-2 - 0.6551 65.51%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8055 80.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8711 87.11%
OATP1B3 inhibitior + 0.9531 95.31%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8150 81.50%
P-glycoprotein inhibitior - 0.5107 51.07%
P-glycoprotein substrate - 0.5376 53.76%
CYP3A4 substrate + 0.6797 67.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8945 89.45%
CYP3A4 inhibition - 0.7919 79.19%
CYP2C9 inhibition - 0.6718 67.18%
CYP2C19 inhibition - 0.8385 83.85%
CYP2D6 inhibition - 0.9214 92.14%
CYP1A2 inhibition - 0.7808 78.08%
CYP2C8 inhibition - 0.6135 61.35%
CYP inhibitory promiscuity - 0.8674 86.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5030 50.30%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9324 93.24%
Skin irritation - 0.6195 61.95%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5124 51.24%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5023 50.23%
skin sensitisation - 0.8305 83.05%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7088 70.88%
Acute Oral Toxicity (c) I 0.3887 38.87%
Estrogen receptor binding + 0.8473 84.73%
Androgen receptor binding + 0.5673 56.73%
Thyroid receptor binding + 0.6163 61.63%
Glucocorticoid receptor binding + 0.6935 69.35%
Aromatase binding - 0.5076 50.76%
PPAR gamma + 0.6272 62.72%
Honey bee toxicity - 0.7216 72.16%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.9217 92.17%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.86% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.02% 96.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 95.72% 97.28%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 95.66% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.21% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.61% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.46% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 92.69% 91.19%
CHEMBL204 P00734 Thrombin 91.59% 96.01%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.44% 85.14%
CHEMBL2581 P07339 Cathepsin D 89.59% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.76% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.37% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.24% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.97% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.24% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.51% 96.47%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.17% 97.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.09% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.63% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.18% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.68% 86.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.94% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.43% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.93% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.65% 93.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.94% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.38% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.33% 97.25%

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 162815983
LOTUS LTS0153108
wikiData Q104195545