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7-Hydroxy-8-[11-hydroxy-2-(3-hydroxy-4,6-dimethylnon-6-en-2-yl)-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-6-methylnona-2,4-dienal

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 a62ee179-4d5e-4bde-894f-9553fd79b20c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name 7-hydroxy-8-[11-hydroxy-2-(3-hydroxy-4,6-dimethylnon-6-en-2-yl)-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-6-methylnona-2,4-dienal
SMILES (Canonical) CCC=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) CCC=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
InChI InChI=1S/C33H56O7/c1-10-14-20(2)17-22(4)30(37)26(8)32-24(6)27(38-9)19-33(40-32)28(35)18-23(5)31(39-33)25(7)29(36)21(3)15-12-11-13-16-34/h11-16,21-32,35-37H,10,17-19H2,1-9H3
InChI Key HIBXHLLAIDYISL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H56O7
Molecular Weight 564.80 g/mol
Exact Mass 564.40260412 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.23
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Hydroxy-8-[11-hydroxy-2-(3-hydroxy-4,6-dimethylnon-6-en-2-yl)-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-6-methylnona-2,4-dienal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9480 94.80%
Caco-2 - 0.8199 81.99%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5998 59.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8608 86.08%
OATP1B3 inhibitior + 0.8803 88.03%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7818 78.18%
P-glycoprotein inhibitior + 0.5925 59.25%
P-glycoprotein substrate + 0.6482 64.82%
CYP3A4 substrate + 0.7099 70.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.8274 82.74%
CYP2C9 inhibition - 0.9170 91.70%
CYP2C19 inhibition - 0.8395 83.95%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.9404 94.04%
CYP2C8 inhibition + 0.5521 55.21%
CYP inhibitory promiscuity - 0.9195 91.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5627 56.27%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9441 94.41%
Skin irritation - 0.6384 63.84%
Skin corrosion - 0.9466 94.66%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6614 66.14%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5572 55.72%
skin sensitisation - 0.8024 80.24%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6439 64.39%
Acute Oral Toxicity (c) III 0.5556 55.56%
Estrogen receptor binding + 0.6895 68.95%
Androgen receptor binding + 0.6350 63.50%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6233 62.33%
Aromatase binding + 0.6310 63.10%
PPAR gamma + 0.6378 63.78%
Honey bee toxicity - 0.6687 66.87%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9328 93.28%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.91% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 96.70% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.99% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.96% 97.25%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.48% 97.21%
CHEMBL2581 P07339 Cathepsin D 92.89% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 92.41% 95.93%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.32% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.02% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.97% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.94% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 88.42% 94.73%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.33% 95.71%
CHEMBL255 P29275 Adenosine A2b receptor 87.26% 98.59%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.08% 92.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.02% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.30% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.42% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.26% 97.14%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.31% 94.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.14% 95.58%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.08% 86.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.61% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.87% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 80.65% 97.79%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163079146
LOTUS LTS0016277
wikiData Q104167891