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Spirohexaline

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 e3cc2d4e-636e-43ef-8dab-417e64bac424
Taxonomy Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name 7'-acetyl-3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethylspiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-6',10'-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H32O10/c1-12-7-6-8-28(3,4)29(12)10-14-19-21(15(33)9-17(41-5)23(19)29)24(35)22-20(14)25(36)30(39)11-16(34)18(13(2)32)26(37)31(30,40)27(22)38/h7,9,25,33,35-37,39-40H,6,8,10-11H2,1-5H3
InChI Key LZGNKLBILFFKJA-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C31H32O10
Molecular Weight 564.60 g/mol
Exact Mass 564.19954721 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

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7'-acetyl-3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethylspiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-6',10'-dione
RefChem:184864
Spirohexaline
SCHEMBL13024387
SCHEMBL29426355

2D Structure

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2D Structure of Spirohexaline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9887 98.87%
Caco-2 - 0.7709 77.09%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7340 73.40%
OATP2B1 inhibitior - 0.5646 56.46%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.8714 87.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior + 0.9681 96.81%
P-glycoprotein inhibitior + 0.5933 59.33%
P-glycoprotein substrate + 0.6342 63.42%
CYP3A4 substrate + 0.7175 71.75%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8420 84.20%
CYP3A4 inhibition - 0.7490 74.90%
CYP2C9 inhibition + 0.6195 61.95%
CYP2C19 inhibition + 0.6529 65.29%
CYP2D6 inhibition - 0.9149 91.49%
CYP1A2 inhibition + 0.8000 80.00%
CYP2C8 inhibition + 0.6680 66.80%
CYP inhibitory promiscuity - 0.8868 88.68%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6463 64.63%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.6493 64.93%
Skin corrosion - 0.9354 93.54%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7216 72.16%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8184 81.84%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6572 65.72%
Acute Oral Toxicity (c) II 0.3370 33.70%
Estrogen receptor binding + 0.7618 76.18%
Androgen receptor binding + 0.7385 73.85%
Thyroid receptor binding + 0.5575 55.75%
Glucocorticoid receptor binding + 0.7075 70.75%
Aromatase binding + 0.7581 75.81%
PPAR gamma + 0.7082 70.82%
Honey bee toxicity - 0.7023 70.23%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.94% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.42% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.59% 93.99%
CHEMBL2581 P07339 Cathepsin D 93.50% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 93.06% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.00% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.10% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.61% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.43% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.38% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 88.16% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.83% 95.89%
CHEMBL2056 P21728 Dopamine D1 receptor 86.19% 91.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.30% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.86% 92.94%
CHEMBL2535 P11166 Glucose transporter 84.50% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.47% 99.23%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.17% 91.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.60% 96.77%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.72% 98.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.47% 93.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.42% 93.04%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.22% 91.24%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.15% 91.79%
CHEMBL5028 O14672 ADAM10 80.59% 97.50%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.47% 94.42%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.18% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.11% 99.15%

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 25221479
LOTUS LTS0022970
wikiData Q77493815