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7'-[4-(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)butyl]-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one

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 9df8ef10-f263-4b00-a88c-704e944e6777
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name 7'-[4-(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)butyl]-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
SMILES (Canonical) CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCCN6CC7=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)CCCCN6CC7=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/C50H68N2O8/c1-27-11-13-37-45(3,4)39(55)15-17-47(37,7)49(27)23-31-35(53)21-29-33(41(31)59-49)25-51(43(29)57)19-9-10-20-52-26-34-30(44(52)58)22-36(54)32-24-50(60-42(32)34)28(2)12-14-38-46(5,6)40(56)16-18-48(38,50)8/h21-22,27-28,37-40,53-56H,9-20,23-26H2,1-8H3
InChI Key QNKOXDNLJADOFO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H68N2O8
Molecular Weight 825.10 g/mol
Exact Mass 824.49756713 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 8.30
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7'-[4-(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)butyl]-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9642 96.42%
Caco-2 - 0.8462 84.62%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5995 59.95%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8670 86.70%
OATP1B3 inhibitior + 0.9217 92.17%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9536 95.36%
P-glycoprotein inhibitior + 0.7514 75.14%
P-glycoprotein substrate - 0.5263 52.63%
CYP3A4 substrate + 0.6951 69.51%
CYP2C9 substrate - 0.7936 79.36%
CYP2D6 substrate - 0.7716 77.16%
CYP3A4 inhibition + 0.6591 65.91%
CYP2C9 inhibition - 0.8517 85.17%
CYP2C19 inhibition - 0.6819 68.19%
CYP2D6 inhibition - 0.9067 90.67%
CYP1A2 inhibition - 0.9537 95.37%
CYP2C8 inhibition - 0.5703 57.03%
CYP inhibitory promiscuity - 0.9125 91.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5619 56.19%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.8297 82.97%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6511 65.11%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5983 59.83%
skin sensitisation - 0.8963 89.63%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7492 74.92%
Acute Oral Toxicity (c) III 0.6407 64.07%
Estrogen receptor binding + 0.7853 78.53%
Androgen receptor binding + 0.7722 77.22%
Thyroid receptor binding + 0.5842 58.42%
Glucocorticoid receptor binding + 0.6652 66.52%
Aromatase binding + 0.6348 63.48%
PPAR gamma + 0.7408 74.08%
Honey bee toxicity - 0.8127 81.27%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9725 97.25%

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 98.06% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.97% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.70% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.10% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.82% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.89% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.40% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.06% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 87.70% 91.49%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.69% 86.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.55% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.05% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.73% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.25% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.23% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.48% 90.24%

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 162854827
LOTUS LTS0028155
wikiData Q104195998