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(7E,19E,21E,33E,45E,47E)-9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-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-53,54,55,56-tetrone

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 e3ba4ca3-430f-4233-bf04-34b685ce58a0
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-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-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-53,54,55,56-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C77H106O30/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/h10-20,25-27,36-39,44-60,65-70,78-91,96-99H,21-24,28-33H2,1-9H3/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 GMWKAEHJVQAZPE-MNKRQEGKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C77H106O30
Molecular Weight 1511.60 g/mol
Exact Mass 1510.67689196 g/mol
Topological Polar Surface Area (TPSA) 506.00 Ų
XlogP -4.00
Atomic LogP (AlogP) -2.23
H-Bond Acceptor 30
H-Bond Donor 18
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-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-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-53,54,55,56-tetrone

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 + 0.8088 80.88%
OATP1B3 inhibitior + 0.9316 93.16%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9778 97.78%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.6641 66.41%
CYP3A4 substrate + 0.7256 72.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8637 86.37%
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 + 0.7218 72.18%
CYP inhibitory promiscuity - 0.8801 88.01%
UGT catelyzed - 0.6000 60.00%
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 - 0.6191 61.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7556 75.56%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5072 50.72%
skin sensitisation - 0.8883 88.83%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6812 68.12%
Acute Oral Toxicity (c) III 0.5930 59.30%
Estrogen receptor binding + 0.5542 55.42%
Androgen receptor binding + 0.7704 77.04%
Thyroid receptor binding + 0.7589 75.89%
Glucocorticoid receptor binding + 0.8236 82.36%
Aromatase binding + 0.7443 74.43%
PPAR gamma + 0.8158 81.58%
Honey bee toxicity - 0.6320 63.20%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
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 97.05% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 96.57% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.81% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.78% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.33% 94.73%
CHEMBL220 P22303 Acetylcholinesterase 92.86% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.45% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.95% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.43% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.30% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.47% 94.00%
CHEMBL2581 P07339 Cathepsin D 89.31% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.94% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.23% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.16% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.05% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.80% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 80.82% 95.93%

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 6912813
LOTUS LTS0041773
wikiData Q105107058