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7,8,18,28,29,35,55,56,57,58-Decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione

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 036bc2cb-976b-4f73-a371-4edf41b186f9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 7,8,18,28,29,35,55,56,57,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H90O25/c1-25-43-40(69)42(71)48(76-25)81-44-36(65)29(62)22-74-49(44)83-51(72)58-15-13-52(2,3)17-27(58)26-9-10-33-54(5)18-28(61)46(55(6,24-60)32(54)11-12-57(33,8)56(26,7)14-16-58)82-50-45(39(68)37(66)30(21-59)78-50)80-47-41(70)38(67)31(23-75-47)77-34(63)19-53(4,73)20-35(64)79-43/h9,25,27-33,36-50,59-62,65-71,73H,10-24H2,1-8H3
InChI Key PXAJIPKKQKKYQF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H90O25
Molecular Weight 1187.30 g/mol
Exact Mass 1186.57711835 g/mol
Topological Polar Surface Area (TPSA) 386.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.14
H-Bond Acceptor 25
H-Bond Donor 12
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,8,18,28,29,35,55,56,57,58-Decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7802 78.02%
Caco-2 - 0.8711 87.11%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8478 84.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8028 80.28%
OATP1B3 inhibitior - 0.4078 40.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5474 54.74%
BSEP inhibitior + 0.8959 89.59%
P-glycoprotein inhibitior + 0.7493 74.93%
P-glycoprotein substrate + 0.7184 71.84%
CYP3A4 substrate + 0.7416 74.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition - 0.8351 83.51%
CYP2C9 inhibition - 0.9049 90.49%
CYP2C19 inhibition - 0.9269 92.69%
CYP2D6 inhibition - 0.9537 95.37%
CYP1A2 inhibition - 0.9217 92.17%
CYP2C8 inhibition + 0.7303 73.03%
CYP inhibitory promiscuity - 0.9835 98.35%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5404 54.04%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.5517 55.17%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.5170 51.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7035 70.35%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5069 50.69%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.5684 56.84%
Acute Oral Toxicity (c) III 0.8249 82.49%
Estrogen receptor binding + 0.7507 75.07%
Androgen receptor binding + 0.7554 75.54%
Thyroid receptor binding + 0.6187 61.87%
Glucocorticoid receptor binding + 0.7891 78.91%
Aromatase binding + 0.6281 62.81%
PPAR gamma + 0.8223 82.23%
Honey bee toxicity - 0.6634 66.34%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9527 95.27%

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 98.58% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.83% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.53% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.14% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.07% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.95% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.83% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.98% 96.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.26% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.60% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.18% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 83.56% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.18% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.14% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.68% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 81.56% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.42% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.30% 97.25%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.71% 86.92%

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.
Actinostemma tenerum

Cross-Links

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PubChem 5913775
LOTUS LTS0052567
wikiData Q105216079