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Hiritin

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 4d584f22-315f-448e-b507-1b1919bcf7b5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > 17-furanylsteroids and derivatives
IUPAC Name 8-O-ethyl 15-O-methyl (1R,2R,4R,6S,7R,8R,9S,10R,11R,15S)-9-acetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-8,15-dicarboxylate
SMILES (Canonical) CCOC(=O)C1C(C2C3(C=CC(=O)C(C3=CC(=O)C2(C45C1(C(CC4O5)C6=COC=C6)C)C)(C)C(=O)OC)C)OC(=O)C
SMILES (Isomeric) CCOC(=O)[C@H]1[C@H]([C@@H]2[C@]3(C=CC(=O)[C@@](C3=CC(=O)[C@]2([C@]45[C@@]1([C@@H](C[C@H]4O5)C6=COC=C6)C)C)(C)C(=O)OC)C)OC(=O)C
InChI InChI=1S/C32H36O10/c1-8-40-26(36)23-24(41-16(2)33)25-28(3)11-9-20(34)29(4,27(37)38-7)19(28)14-21(35)31(25,6)32-22(42-32)13-18(30(23,32)5)17-10-12-39-15-17/h9-12,14-15,18,22-25H,8,13H2,1-7H3/t18-,22+,23+,24+,25+,28-,29-,30+,31+,32+/m0/s1
InChI Key CHLBLTXSJZBUDN-SVTSIJKFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H36O10
Molecular Weight 580.60 g/mol
Exact Mass 580.23084734 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.49
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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CHEMBL488240

2D Structure

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2D Structure of Hiritin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 - 0.7247 72.47%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7566 75.66%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.6851 68.51%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9899 98.99%
P-glycoprotein inhibitior + 0.8886 88.86%
P-glycoprotein substrate + 0.6618 66.18%
CYP3A4 substrate + 0.7330 73.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8737 87.37%
CYP3A4 inhibition + 0.5979 59.79%
CYP2C9 inhibition - 0.6691 66.91%
CYP2C19 inhibition - 0.6252 62.52%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.7024 70.24%
CYP2C8 inhibition + 0.7529 75.29%
CYP inhibitory promiscuity + 0.7167 71.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5094 50.94%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.8842 88.42%
Skin irritation - 0.7168 71.68%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7305 73.05%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5105 51.05%
skin sensitisation - 0.7548 75.48%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.5598 55.98%
Acute Oral Toxicity (c) III 0.4986 49.86%
Estrogen receptor binding + 0.8023 80.23%
Androgen receptor binding + 0.7611 76.11%
Thyroid receptor binding + 0.6701 67.01%
Glucocorticoid receptor binding + 0.8261 82.61%
Aromatase binding + 0.6533 65.33%
PPAR gamma + 0.7326 73.26%
Honey bee toxicity - 0.7173 71.73%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9797 97.97%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.78% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.87% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.85% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.13% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.50% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.07% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.54% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.52% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 89.73% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 89.46% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.32% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.29% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 85.99% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.94% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.50% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.43% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.59% 92.62%
CHEMBL2581 P07339 Cathepsin D 83.30% 98.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.67% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.25% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.76% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.98% 99.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.17% 94.80%

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.
There are no matching plants.

Cross-Links

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PubChem 44566671
LOTUS LTS0269608
wikiData Q104958988