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Diaporisoindole C

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 3bef99bf-9229-49f0-94b2-8f4cb586524f
Taxonomy Organoheterocyclic compounds > Benzodioxanes > Benzo-1,4-dioxanes
IUPAC Name 3-[7-hydroxy-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(3-methylbut-2-enyl)isoindol-1-ylidene]-1-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-7-(3-methylbut-2-enyl)isoindol-4-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H54N2O8/c1-25(2)11-13-29-15-17-33(53)41-39(29)43(31-19-27(5)21-35-47(31)59-37(23-57-35)49(7,8)55)51-45(41)46-42-34(54)18-16-30(14-12-26(3)4)40(42)44(52-46)32-20-28(6)22-36-48(32)60-38(24-58-36)50(9,10)56/h11-12,15-22,37-38,53-56H,13-14,23-24H2,1-10H3/t37-,38-/m0/s1
InChI Key HDRUNFXHQOQTHT-UWXQCODUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H54N2O8
Molecular Weight 811.00 g/mol
Exact Mass 810.38801669 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 9.40
Atomic LogP (AlogP) 9.08
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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3-[7-hydroxy-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(3-methylbut-2-enyl)isoindol-1-ylidene]-1-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-7-(3-methylbut-2-enyl)isoindol-4-ol
3-(7-hydroxy-3-((3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylbut-2-enyl)isoindol-1-ylidene)-1-((3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-7-(3-methylbut-2-enyl)isoindol-4-ol
RefChem:132683
CHEBI:216710

2D Structure

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2D Structure of Diaporisoindole C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9809 98.09%
Caco-2 - 0.8443 84.43%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7603 76.03%
OATP2B1 inhibitior + 0.5707 57.07%
OATP1B1 inhibitior + 0.8990 89.90%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9958 99.58%
P-glycoprotein inhibitior + 0.8132 81.32%
P-glycoprotein substrate - 0.5616 56.16%
CYP3A4 substrate + 0.6005 60.05%
CYP2C9 substrate - 0.5873 58.73%
CYP2D6 substrate - 0.7350 73.50%
CYP3A4 inhibition - 0.7449 74.49%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.5145 51.45%
CYP2D6 inhibition - 0.7985 79.85%
CYP1A2 inhibition + 0.5298 52.98%
CYP2C8 inhibition + 0.6191 61.91%
CYP inhibitory promiscuity + 0.7420 74.20%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5533 55.33%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.7872 78.72%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8385 83.85%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7851 78.51%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6875 68.75%
Acute Oral Toxicity (c) III 0.6191 61.91%
Estrogen receptor binding + 0.8239 82.39%
Androgen receptor binding + 0.7858 78.58%
Thyroid receptor binding + 0.6456 64.56%
Glucocorticoid receptor binding + 0.7527 75.27%
Aromatase binding + 0.6761 67.61%
PPAR gamma + 0.7624 76.24%
Honey bee toxicity - 0.8131 81.31%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8853 88.53%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.54% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 95.98% 94.73%
CHEMBL2581 P07339 Cathepsin D 91.32% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.56% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.22% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.96% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.29% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.18% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.11% 86.33%
CHEMBL1977 P11473 Vitamin D receptor 86.44% 99.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.84% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.59% 94.80%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.43% 96.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.37% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.35% 85.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.22% 97.21%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.74% 90.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.12% 99.17%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.02% 93.65%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.26% 96.37%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.19% 99.23%

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 139591097
LOTUS LTS0259126
wikiData Q105026503