PlantaeDB Logo
Login Sign-up

(7E,19E,21E,33E,45E,47E)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-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-carbaldehyde

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

Top
Internal ID e7c17f82-b162-4e7a-a73a-5ba31a74c77b
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-30-(hydroxymethyl)-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-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C77H104O30/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/h10-20,25-27,29,36-39,44-60,65-70,78,80-91,96-99H,21-24,28,30-33H2,1-9H3/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 IPNHJDRWAPDVOK-MNKRQEGKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C77H104O30
Molecular Weight 1509.60 g/mol
Exact Mass 1508.66124190 g/mol
Topological Polar Surface Area (TPSA) 503.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -2.02
H-Bond Acceptor 30
H-Bond Donor 17
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (7E,19E,21E,33E,45E,47E)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-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-carbaldehyde

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4753 47.53%
Caco-2 - 0.8573 85.73%
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 + 0.7953 79.53%
OATP1B3 inhibitior + 0.9316 93.16%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9752 97.52%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.7211 72.11%
CYP3A4 substrate + 0.7332 73.32%
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 + 0.7668 76.68%
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 - 0.5791 57.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7468 74.68%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5428 54.28%
skin sensitisation - 0.8883 88.83%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.7660 76.60%
Acute Oral Toxicity (c) III 0.5930 59.30%
Estrogen receptor binding + 0.5332 53.32%
Androgen receptor binding + 0.7701 77.01%
Thyroid receptor binding + 0.7670 76.70%
Glucocorticoid receptor binding + 0.8293 82.93%
Aromatase binding + 0.7508 75.08%
PPAR gamma + 0.8211 82.11%
Honey bee toxicity - 0.6245 62.45%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9555 95.55%

Targets

Top

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 97.26% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.02% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.97% 97.36%
CHEMBL4040 P28482 MAP kinase ERK2 94.26% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 94.11% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.41% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.45% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.41% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 91.07% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.29% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.20% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.24% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.18% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.00% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.48% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.89% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 82.93% 94.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.87% 95.50%

Plants that contains it

Top
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

Top
PubChem 6912812
LOTUS LTS0031899
wikiData Q105117340