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Rohitukin

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 5985b938-241f-4728-91dd-88369dfd4640
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [6-(4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl)-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H42O13/c1-17(2)10-26(39)46-30-29(44-16-35)28(18(3)34(41)23(37)11-21(33(30,34)7)20-8-9-42-14-20)32(6)22-12-25(38)43-15-31(22,5)47-27(40)13-24(32)45-19(4)36/h8-9,14,16-17,21-22,24,28-30,41H,3,10-13,15H2,1-2,4-7H3
InChI Key BGIQNWKPRGQOMD-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O13
Molecular Weight 658.70 g/mol
Exact Mass 658.26254139 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 13
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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62653-92-3
[6-(4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl)-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 3-methylbutanoate
6-[4-(acetyloxy)-5,9a-dimethyl-2,7-dioxooctahydro-2h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxooctahydro-1h-inden-4-yl 3-methylbutanoate
DTXSID10978221
NSC302040
NSC 302040
NSC-302040
A-Homo-24-nor-4-oxa-6,7-secochola-7,20,22-triene-6-carboxylic acid, 1-(acetyloxy)-21,23-epoxy-11-(formyloxy)-14-hydroxy-4a-(hydroxymethyl)-4a-methyl-12-(3-methyl-1-oxobutoxy)-3,15-dioxo-, delta-lactone, (1alpha,4abeta,5beta,11beta,12alpha,13alpha,14beta,17alpha)-

2D Structure

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2D Structure of Rohitukin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9812 98.12%
Caco-2 - 0.8082 80.82%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8220 82.20%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior - 0.3854 38.54%
OATP1B3 inhibitior - 0.4817 48.17%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8114 81.14%
BSEP inhibitior + 0.9713 97.13%
P-glycoprotein inhibitior + 0.8148 81.48%
P-glycoprotein substrate + 0.6995 69.95%
CYP3A4 substrate + 0.7093 70.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8540 85.40%
CYP3A4 inhibition + 0.5868 58.68%
CYP2C9 inhibition - 0.5399 53.99%
CYP2C19 inhibition - 0.6591 65.91%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.7894 78.94%
CYP2C8 inhibition + 0.7679 76.79%
CYP inhibitory promiscuity - 0.6845 68.45%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6215 62.15%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.6607 66.07%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.5437 54.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4044 40.44%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5724 57.24%
skin sensitisation - 0.8326 83.26%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.5395 53.95%
Acute Oral Toxicity (c) I 0.6690 66.90%
Estrogen receptor binding + 0.7710 77.10%
Androgen receptor binding + 0.7447 74.47%
Thyroid receptor binding + 0.6012 60.12%
Glucocorticoid receptor binding + 0.8192 81.92%
Aromatase binding + 0.6631 66.31%
PPAR gamma + 0.7311 73.11%
Honey bee toxicity - 0.6915 69.15%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.74% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.15% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.70% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.68% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.00% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 92.89% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.56% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.50% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 90.40% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 88.79% 97.79%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.39% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.39% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.21% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.97% 96.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.77% 89.50%
CHEMBL4208 P20618 Proteasome component C5 82.70% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.30% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.40% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.34% 92.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.31% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.26% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.11% 89.34%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.89% 89.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.45% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 80.26% 91.19%

Plants that contains it

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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.
Aphanamixis polystachya

Cross-Links

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PubChem 99982
LOTUS LTS0237819
wikiData Q82963553