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3-methyl-2-(2,3,4'-trihydroxy-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)butanoic acid

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 60f8ea2d-0f46-4268-8c88-38a94d690f59
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives
IUPAC Name 3-methyl-2-(2,3,4'-trihydroxy-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)butanoic acid
SMILES (Canonical) CC1CCC2C(C(C(CC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)C(C(C)C)C(=O)O)O)C)O)O)(C)C
SMILES (Isomeric) CC1CCC2C(C(C(CC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)C(C(C)C)C(=O)O)O)C)O)O)(C)C
InChI InChI=1S/C28H39NO7/c1-13(2)21(25(34)35)29-12-17-15(24(29)33)9-18(30)16-10-28(36-22(16)17)14(3)7-8-20-26(4,5)23(32)19(31)11-27(20,28)6/h9,13-14,19-21,23,30-32H,7-8,10-12H2,1-6H3,(H,34,35)
InChI Key JJWKFIISZGZPHY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H39NO7
Molecular Weight 501.60 g/mol
Exact Mass 501.27265258 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-methyl-2-(2,3,4'-trihydroxy-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)butanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7295 72.95%
Caco-2 - 0.7235 72.35%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6198 61.98%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8719 87.19%
OATP1B3 inhibitior + 0.9137 91.37%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7049 70.49%
P-glycoprotein inhibitior - 0.5765 57.65%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6553 65.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8370 83.70%
CYP3A4 inhibition - 0.7333 73.33%
CYP2C9 inhibition - 0.8294 82.94%
CYP2C19 inhibition - 0.7588 75.88%
CYP2D6 inhibition - 0.9321 93.21%
CYP1A2 inhibition - 0.8646 86.46%
CYP2C8 inhibition + 0.4730 47.30%
CYP inhibitory promiscuity - 0.9321 93.21%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5147 51.47%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9345 93.45%
Skin irritation - 0.7890 78.90%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis - 0.5708 57.08%
Human Ether-a-go-go-Related Gene inhibition - 0.7833 78.33%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.5978 59.78%
skin sensitisation - 0.8635 86.35%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6073 60.73%
Acute Oral Toxicity (c) III 0.6509 65.09%
Estrogen receptor binding + 0.6323 63.23%
Androgen receptor binding + 0.6745 67.45%
Thyroid receptor binding - 0.5198 51.98%
Glucocorticoid receptor binding + 0.7136 71.36%
Aromatase binding + 0.7052 70.52%
PPAR gamma + 0.6282 62.82%
Honey bee toxicity - 0.8018 80.18%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9775 97.75%

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
CHEMBL2581 P07339 Cathepsin D 98.29% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.12% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.52% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.38% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.30% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.26% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.87% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.29% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.88% 93.56%
CHEMBL1951 P21397 Monoamine oxidase A 87.70% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.36% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.15% 99.15%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.84% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.91% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.37% 85.11%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.20% 94.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.55% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.32% 91.19%

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 72763575
LOTUS LTS0172077
wikiData Q104169616