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(2E)-2-[(5S,6R,10S)-10-hydroxy-6-(3-hydroxypropyl)-4-methoxy-10-methyl-3-[(3Z,5E)-11-methyl-7-methylidenedodeca-3,5,10-trien-3-yl]spiro[4.5]decan-7-ylidene]propanal

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 44d5083f-1972-47e5-ba58-b8c4d5d63eb3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (2E)-2-[(5S,6R,10S)-10-hydroxy-6-(3-hydroxypropyl)-4-methoxy-10-methyl-3-[(3Z,5E)-11-methyl-7-methylidenedodeca-3,5,10-trien-3-yl]spiro[4.5]decan-7-ylidene]propanal
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H50O4/c1-8-26(15-10-14-24(4)13-9-12-23(2)3)28-18-20-32(30(28)36-7)29(16-11-21-33)27(25(5)22-34)17-19-31(32,6)35/h10,12,14-15,22,28-30,33,35H,4,8-9,11,13,16-21H2,1-3,5-7H3/b14-10+,26-15-,27-25+/t28?,29-,30?,31+,32+/m1/s1
InChI Key FJMSYPZPFIHYMV-XYDPQHMRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O4
Molecular Weight 498.70 g/mol
Exact Mass 498.37091007 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.50
Atomic LogP (AlogP) 7.04
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E)-2-[(5S,6R,10S)-10-hydroxy-6-(3-hydroxypropyl)-4-methoxy-10-methyl-3-[(3Z,5E)-11-methyl-7-methylidenedodeca-3,5,10-trien-3-yl]spiro[4.5]decan-7-ylidene]propanal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9921 99.21%
Caco-2 - 0.5962 59.62%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6897 68.97%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8397 83.97%
OATP1B3 inhibitior + 0.9115 91.15%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5454 54.54%
BSEP inhibitior + 0.9435 94.35%
P-glycoprotein inhibitior + 0.8115 81.15%
P-glycoprotein substrate + 0.6414 64.14%
CYP3A4 substrate + 0.7078 70.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8656 86.56%
CYP3A4 inhibition - 0.6648 66.48%
CYP2C9 inhibition - 0.6598 65.98%
CYP2C19 inhibition - 0.8306 83.06%
CYP2D6 inhibition - 0.9197 91.97%
CYP1A2 inhibition - 0.8247 82.47%
CYP2C8 inhibition + 0.7597 75.97%
CYP inhibitory promiscuity - 0.8525 85.25%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6625 66.25%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9505 95.05%
Skin irritation - 0.6099 60.99%
Skin corrosion - 0.9659 96.59%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8391 83.91%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5410 54.10%
skin sensitisation - 0.8040 80.40%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6604 66.04%
Acute Oral Toxicity (c) III 0.4023 40.23%
Estrogen receptor binding + 0.8204 82.04%
Androgen receptor binding + 0.7501 75.01%
Thyroid receptor binding + 0.6189 61.89%
Glucocorticoid receptor binding + 0.7705 77.05%
Aromatase binding + 0.7098 70.98%
PPAR gamma + 0.6149 61.49%
Honey bee toxicity - 0.7555 75.55%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9814 98.14%

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 98.50% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.62% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.67% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.25% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.14% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.56% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.49% 91.24%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 92.31% 95.52%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.64% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.93% 100.00%
CHEMBL233 P35372 Mu opioid receptor 89.62% 97.93%
CHEMBL1937 Q92769 Histone deacetylase 2 89.52% 94.75%
CHEMBL4040 P28482 MAP kinase ERK2 88.89% 83.82%
CHEMBL2664 P23526 Adenosylhomocysteinase 87.90% 86.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.59% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.17% 95.89%
CHEMBL1977 P11473 Vitamin D receptor 86.00% 99.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.74% 100.00%
CHEMBL2061 P19793 Retinoid X receptor alpha 84.53% 91.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.15% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 83.97% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.20% 93.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.00% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.60% 97.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.34% 91.71%
CHEMBL2996 Q05655 Protein kinase C delta 81.37% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.36% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.99% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.60% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.48% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.45% 94.33%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.03% 97.50%

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.
Iris tectorum

Cross-Links

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PubChem 5318476
NPASS NPC118044
LOTUS LTS0249971
wikiData Q105105148