PlantaeDB Logo
Login Sign-up

2,6-bis(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)hexanoic 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

Top
Internal ID 0ddefd5c-b8c0-4c9f-97a4-0b657c91fdad
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name 2,6-bis(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)hexanoic acid
SMILES (Canonical) CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCCC(C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)CC9(O8)C(CCC1C9(CCC(C1(C)C)O)C)C)O)C)O)(C)C
SMILES (Isomeric) CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCCC(C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)CC9(O8)C(CCC1C9(CCC(C1(C)C)O)C)C)O)C)O)(C)C
InChI InChI=1S/C52H70N2O10/c1-27-12-14-38-47(3,4)40(57)16-18-49(38,7)51(27)23-31-36(55)21-29-33(42(31)63-51)25-53(44(29)59)20-10-9-11-35(46(61)62)54-26-34-30(45(54)60)22-37(56)32-24-52(64-43(32)34)28(2)13-15-39-48(5,6)41(58)17-19-50(39,52)8/h21-22,27-28,35,38-41,55-58H,9-20,23-26H2,1-8H3,(H,61,62)
InChI Key OWEVPGFDPBONOA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C52H70N2O10
Molecular Weight 883.10 g/mol
Exact Mass 882.50304643 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 8.15
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2,6-bis(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)hexanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8818 88.18%
Caco-2 - 0.8524 85.24%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5843 58.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8493 84.93%
OATP1B3 inhibitior + 0.9181 91.81%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9570 95.70%
P-glycoprotein inhibitior + 0.7514 75.14%
P-glycoprotein substrate + 0.6027 60.27%
CYP3A4 substrate + 0.7188 71.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8327 83.27%
CYP3A4 inhibition - 0.5103 51.03%
CYP2C9 inhibition - 0.8287 82.87%
CYP2C19 inhibition - 0.5748 57.48%
CYP2D6 inhibition - 0.9123 91.23%
CYP1A2 inhibition - 0.9473 94.73%
CYP2C8 inhibition + 0.5330 53.30%
CYP inhibitory promiscuity - 0.8596 85.96%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5443 54.43%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.8243 82.43%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.6737 67.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4074 40.74%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6438 64.38%
skin sensitisation - 0.8953 89.53%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8380 83.80%
Acute Oral Toxicity (c) III 0.6396 63.96%
Estrogen receptor binding + 0.8017 80.17%
Androgen receptor binding + 0.7695 76.95%
Thyroid receptor binding + 0.5758 57.58%
Glucocorticoid receptor binding + 0.7111 71.11%
Aromatase binding + 0.6478 64.78%
PPAR gamma + 0.7783 77.83%
Honey bee toxicity - 0.7698 76.98%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9784 97.84%

Targets

Top

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 98.67% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.05% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.26% 93.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.14% 93.40%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.27% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.84% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.64% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.11% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.50% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.98% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.52% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.11% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.77% 86.33%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.58% 86.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.71% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.43% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 81.24% 92.50%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.80% 96.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.78% 91.19%
CHEMBL2514 O95665 Neurotensin receptor 2 80.72% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.36% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 80.08% 92.98%

Plants that contains it

Top
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

Top
PubChem 44213063
LOTUS LTS0209462
wikiData Q104193845