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(7E,19E,21E,33E,45E,47E)-9,11,23,25,35,37,49,51-octahydroxy-16,42-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-53,54,55,56-tetraoxo-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-4,30-dicarbaldehyde

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 e8e02fbd-5181-4dd8-b9ec-2ca6b5824b52
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (7E,19E,21E,33E,45E,47E)-9,11,23,25,35,37,49,51-octahydroxy-16,42-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-53,54,55,56-tetraoxo-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-4,30-dicarbaldehyde
SMILES (Canonical) CC1CC23C(C=CC=C(C(C4C(OC5(C4=O)CC(C(=CC5(C=CC(C6C(OC7(C6=O)CC(C(=CC7(C=CC=C(C(C8C(OC9(C8=O)CC(C(=CC9(C=CC(C(C2=O)C(O3)O)O)C)C=O)C)O)O)C)C)CO)C)O)O)C)C=O)C)O)O)C)C=C1CO
SMILES (Isomeric) CC1CC23C(/C=C/C=C(/C(C4C(OC5(C4=O)CC(C(=CC5(/C=C/C(C6C(OC7(C6=O)CC(C(=CC7(/C=C/C=C(/C(C8C(OC9(C8=O)CC(C(=CC9(/C=C/C(C(C2=O)C(O3)O)O)C)C=O)C)O)O)\C)C)CO)C)O)O)C)C=O)C)O)O)\C)C=C1CO
InChI InChI=1S/C65H82O20/c1-32-12-10-14-42-20-38(28-66)34(3)21-62(42)51(74)45(55(78)82-62)43(70)15-18-60(8)26-40(30-68)37(6)24-65(60)54(77)48(58(81)85-65)50(73)33(2)13-11-17-59(7)25-39(29-67)35(4)22-63(59)52(75)46(56(79)83-63)44(71)16-19-61(9)27-41(31-69)36(5)23-64(61)53(76)47(49(32)72)57(80)84-64/h10-20,25-27,30-31,34-37,42-50,55-58,66-67,70-73,78-81H,21-24,28-29H2,1-9H3/b14-10+,17-11+,18-15+,19-16+,32-12+,33-13+
InChI Key NYWUYXFHJFSSBL-BMOXXYDWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C65H82O20
Molecular Weight 1183.30 g/mol
Exact Mass 1182.53994500 g/mol
Topological Polar Surface Area (TPSA) 342.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 2.53
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7E,19E,21E,33E,45E,47E)-9,11,23,25,35,37,49,51-octahydroxy-16,42-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-53,54,55,56-tetraoxo-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-4,30-dicarbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8031 80.31%
Caco-2 - 0.8585 85.85%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7175 71.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7979 79.79%
OATP1B3 inhibitior + 0.9544 95.44%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9612 96.12%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.6998 69.98%
CYP3A4 substrate + 0.7077 70.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8674 86.74%
CYP3A4 inhibition - 0.8377 83.77%
CYP2C9 inhibition - 0.9015 90.15%
CYP2C19 inhibition - 0.9082 90.82%
CYP2D6 inhibition - 0.9472 94.72%
CYP1A2 inhibition - 0.9137 91.37%
CYP2C8 inhibition + 0.6515 65.15%
CYP inhibitory promiscuity - 0.8307 83.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.5088 50.88%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.5716 57.16%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.5737 57.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7335 73.35%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5657 56.57%
skin sensitisation - 0.8665 86.65%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.7350 73.50%
Acute Oral Toxicity (c) III 0.6146 61.46%
Estrogen receptor binding + 0.7268 72.68%
Androgen receptor binding + 0.7602 76.02%
Thyroid receptor binding + 0.6896 68.96%
Glucocorticoid receptor binding + 0.7879 78.79%
Aromatase binding + 0.6319 63.19%
PPAR gamma + 0.8012 80.12%
Honey bee toxicity - 0.6907 69.07%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9628 96.28%

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
CHEMBL4040 P28482 MAP kinase ERK2 95.76% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.95% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.48% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.22% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 89.87% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.78% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.17% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.92% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.92% 97.09%
CHEMBL2581 P07339 Cathepsin D 84.65% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.24% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.70% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.86% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.71% 96.90%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.61% 91.38%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.53% 98.46%
CHEMBL1871 P10275 Androgen Receptor 81.18% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.66% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.37% 93.40%

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 6912778
LOTUS LTS0089985
wikiData Q105187749