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(7E,19E,21E,33E,45E,47E)-9,11,23,25,35,37,49,51-octahydroxy-3,6,15,18,22,29,32,41,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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 bc25a853-22c6-4501-ae41-dfd43f21f1b7
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-3,6,15,18,22,29,32,41,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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)
SMILES (Isomeric)
InChI InChI=1S/C77H102O30/c1-34-12-10-14-44-20-40(32-100-69-59(90)57(88)55(86)47(30-80)102-69)36(3)21-74(44)61(92)49(65(96)104-74)45(82)15-18-72(8)25-41(28-78)38(5)23-77(72)64(95)52(68(99)107-77)54(85)35(2)13-11-17-71(7)27-43(33-101-70-60(91)58(89)56(87)48(31-81)103-70)39(6)24-75(71)62(93)50(66(97)105-75)46(83)16-19-73(9)26-42(29-79)37(4)22-76(73)63(94)51(53(34)84)67(98)106-76/h10-20,25-29,36-39,44-60,65-70,80-91,96-99H,21-24,30-33H2,1-9H3/b14-10+,17-11+,18-15+,19-16+,34-12+,35-13+/t36?,37?,38?,39?,44?,45?,46?,47-,48-,49?,50?,51?,52?,53?,54?,55+,56+,57+,58+,59-,60-,65?,66?,67?,68?,69+,70+,71?,72?,73?,74?,75?,76?,77?/m1/s1
InChI Key FLUFBWHKKGTRPN-MNKRQEGKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C77H102O30
Molecular Weight 1507.60 g/mol
Exact Mass 1506.64559183 g/mol
Topological Polar Surface Area (TPSA) 500.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -1.82
H-Bond Acceptor 30
H-Bond Donor 16
Rotatable Bonds 10

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-3,6,15,18,22,29,32,41,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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 - 0.4753 47.53%
Caco-2 - 0.8571 85.71%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7841 78.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7999 79.99%
OATP1B3 inhibitior + 0.9316 93.16%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9694 96.94%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.6990 69.90%
CYP3A4 substrate + 0.7292 72.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition - 0.8763 87.63%
CYP2C9 inhibition - 0.8918 89.18%
CYP2C19 inhibition - 0.9004 90.04%
CYP2D6 inhibition - 0.9445 94.45%
CYP1A2 inhibition - 0.9048 90.48%
CYP2C8 inhibition + 0.7559 75.59%
CYP inhibitory promiscuity - 0.8801 88.01%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5786 57.86%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.6534 65.34%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.5791 57.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7435 74.35%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5303 53.03%
skin sensitisation - 0.8883 88.83%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.7399 73.99%
Acute Oral Toxicity (c) III 0.5930 59.30%
Estrogen receptor binding + 0.5329 53.29%
Androgen receptor binding + 0.7696 76.96%
Thyroid receptor binding + 0.7774 77.74%
Glucocorticoid receptor binding + 0.8336 83.36%
Aromatase binding + 0.7502 75.02%
PPAR gamma + 0.8197 81.97%
Honey bee toxicity - 0.6251 62.51%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9555 95.55%

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 96.98% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.83% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 94.04% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.46% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.19% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.16% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.13% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 89.95% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.29% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.80% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.50% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.18% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.52% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.48% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 85.41% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.34% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.10% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.62% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 80.33% 90.17%

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 6912777
LOTUS LTS0007395
wikiData Q104997508