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Spirodienal

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 8305d0e5-6be5-4c87-a3ca-8e4849e3fd0e
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (2E,4Z)-7-hydroxy-8-[(2R,3R,4R,6R,8S,9S,11S)-11-hydroxy-2-[(E)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-6-methylnona-2,4-dienal
SMILES (Canonical) CC=C(C)CC(C)C(C(C)C1C(C(CC2(O1)C(CC(C(O2)C(C)C(C(C)C=CC=CC=O)O)C)O)OC)C)O
SMILES (Isomeric) C/C=C(\C)/CC(C)C(C(C)[C@@H]1[C@@H]([C@@H](C[C@@]2(O1)[C@H](C[C@@H]([C@H](O2)C(C)C(C(C)/C=C\C=C\C=O)O)C)O)OC)C)O
InChI InChI=1S/C32H54O7/c1-10-19(2)16-21(4)29(36)25(8)31-23(6)26(37-9)18-32(39-31)27(34)17-22(5)30(38-32)24(7)28(35)20(3)14-12-11-13-15-33/h10-15,20-31,34-36H,16-18H2,1-9H3/b13-11+,14-12-,19-10+/t20?,21?,22-,23+,24?,25?,26+,27-,28?,29?,30-,31-,32+/m0/s1
InChI Key BSBFCBHGWBTHOG-HYIKHWAGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54O7
Molecular Weight 550.80 g/mol
Exact Mass 550.38695406 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.84
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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(2E,4Z)-7-hydroxy-8-[(2R,3R,4R,6R,8S,9S,11S)-11-hydroxy-2-[(E)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-6-methylnona-2,4-dienal
(2E,4Z)-7-hydroxy-8-((2R,3R,4R,6R,8S,9S,11S)-11-hydroxy-2-((E)-3-hydroxy-4,6-dimethyloct-6-en-2-yl)-4-methoxy-3,9-dimethyl-1,7-dioxaspiro(5.5)undecan-8-yl)-6-methylnona-2,4-dienal
RefChem:184843
SCHEMBL29884883
CHEBI:205225

2D Structure

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2D Structure of Spirodienal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9117 91.17%
Caco-2 - 0.8016 80.16%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6203 62.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8632 86.32%
OATP1B3 inhibitior + 0.8644 86.44%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7789 77.89%
P-glycoprotein inhibitior + 0.5907 59.07%
P-glycoprotein substrate + 0.6030 60.30%
CYP3A4 substrate + 0.6998 69.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.8858 88.58%
CYP2C9 inhibition - 0.9349 93.49%
CYP2C19 inhibition - 0.8923 89.23%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition - 0.9393 93.93%
CYP2C8 inhibition + 0.4559 45.59%
CYP inhibitory promiscuity - 0.9464 94.64%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5657 56.57%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9491 94.91%
Skin irritation - 0.6327 63.27%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6507 65.07%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8049 80.49%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.4572 45.72%
Acute Oral Toxicity (c) III 0.5018 50.18%
Estrogen receptor binding + 0.7021 70.21%
Androgen receptor binding + 0.6185 61.85%
Thyroid receptor binding + 0.5405 54.05%
Glucocorticoid receptor binding + 0.5559 55.59%
Aromatase binding + 0.6463 64.63%
PPAR gamma + 0.6180 61.80%
Honey bee toxicity - 0.6886 68.86%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9065 90.65%

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 98.00% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.76% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.90% 96.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.18% 98.75%
CHEMBL2581 P07339 Cathepsin D 91.14% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.28% 97.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.23% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.94% 94.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.86% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.55% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 84.95% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.49% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 84.10% 95.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.60% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.21% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.74% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.92% 95.50%

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.
There are no matching plants.

Cross-Links

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PubChem 139585459
LOTUS LTS0164043
wikiData Q77422923