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methyl 5-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)pentanoate

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 4c3a6930-aef2-4a7e-8216-83dfa9cfc65d
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name methyl 5-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)pentanoate
SMILES (Canonical) CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCCC(=O)OC)O)C)O)(C)C
SMILES (Isomeric) CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCCC(=O)OC)O)C)O)(C)C
InChI InChI=1S/C29H41NO6/c1-17-9-10-22-27(2,3)23(32)11-12-28(22,4)29(17)15-19-21(31)14-18-20(25(19)36-29)16-30(26(18)34)13-7-6-8-24(33)35-5/h14,17,22-23,31-32H,6-13,15-16H2,1-5H3
InChI Key JYYKGOQDSFGUFU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H41NO6
Molecular Weight 499.60 g/mol
Exact Mass 499.29338803 g/mol
Topological Polar Surface Area (TPSA) 96.30 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.60
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 5-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)pentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9337 93.37%
Caco-2 - 0.5872 58.72%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4908 49.08%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.8423 84.23%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9494 94.94%
P-glycoprotein inhibitior + 0.6127 61.27%
P-glycoprotein substrate + 0.6219 62.19%
CYP3A4 substrate + 0.7171 71.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8242 82.42%
CYP3A4 inhibition + 0.7426 74.26%
CYP2C9 inhibition - 0.7544 75.44%
CYP2C19 inhibition - 0.6002 60.02%
CYP2D6 inhibition - 0.9116 91.16%
CYP1A2 inhibition - 0.9283 92.83%
CYP2C8 inhibition + 0.5816 58.16%
CYP inhibitory promiscuity - 0.8912 89.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5147 51.47%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9349 93.49%
Skin irritation - 0.8211 82.11%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4083 40.83%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.6483 64.83%
skin sensitisation - 0.8922 89.22%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7751 77.51%
Acute Oral Toxicity (c) III 0.5698 56.98%
Estrogen receptor binding + 0.7300 73.00%
Androgen receptor binding + 0.7121 71.21%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7216 72.16%
Aromatase binding + 0.7049 70.49%
PPAR gamma + 0.5616 56.16%
Honey bee toxicity - 0.7521 75.21%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9512 95.12%

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 99.31% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.78% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.86% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.75% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.58% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.02% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 88.75% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.26% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.19% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.05% 96.77%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.08% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.62% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.34% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.42% 91.07%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.10% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.71% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.93% 100.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.19% 96.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.86% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.50% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.24% 93.40%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85110272
LOTUS LTS0249048
wikiData Q104170017