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1,3,6,29-Tetrahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.02,23.02,26.03,29.05,22.011,19.015,19.021,25.026,35.031,35]heptatriaconta-9,12,31-triene-18,20,28,36,37-pentone

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 43ba6973-2eaf-4a76-aa7d-80c059b817d2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 1,3,6,29-tetrahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.02,23.02,26.03,29.05,22.011,19.015,19.021,25.026,35.031,35]heptatriaconta-9,12,31-triene-18,20,28,36,37-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H49NO12/c1-15(2)10-21-26-18(5)17(4)12-20-11-16(3)8-9-22(44)27-24-25(29(46)37(20,26)34(49)43-21)30-38-19(6)28(45)41(51)35(7)23-13-53-14-36(23,38)33(48)39(50,32(35)47)40(38,31(24)54-30)42(41,52)55-27/h11-13,15,18-22,24-27,30-31,44,50-52H,8-10,14H2,1-7H3,(H,43,49)
InChI Key XRWZEKHWGQZZIW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H49NO12
Molecular Weight 759.80 g/mol
Exact Mass 759.32547600 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP -0.60
Atomic LogP (AlogP) 0.86
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,3,6,29-Tetrahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.02,23.02,26.03,29.05,22.011,19.015,19.021,25.026,35.031,35]heptatriaconta-9,12,31-triene-18,20,28,36,37-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9044 90.44%
Caco-2 - 0.8469 84.69%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6431 64.31%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8238 82.38%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9024 90.24%
P-glycoprotein inhibitior + 0.7689 76.89%
P-glycoprotein substrate + 0.7904 79.04%
CYP3A4 substrate + 0.7333 73.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8659 86.59%
CYP3A4 inhibition - 0.9441 94.41%
CYP2C9 inhibition - 0.8438 84.38%
CYP2C19 inhibition - 0.8823 88.23%
CYP2D6 inhibition - 0.9509 95.09%
CYP1A2 inhibition - 0.8840 88.40%
CYP2C8 inhibition + 0.7187 71.87%
CYP inhibitory promiscuity - 0.8723 87.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4714 47.14%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9098 90.98%
Skin irritation - 0.7010 70.10%
Skin corrosion - 0.9111 91.11%
Ames mutagenesis + 0.5084 50.84%
Human Ether-a-go-go-Related Gene inhibition - 0.4684 46.84%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5968 59.68%
skin sensitisation - 0.8367 83.67%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.5246 52.46%
Acute Oral Toxicity (c) III 0.6155 61.55%
Estrogen receptor binding + 0.7694 76.94%
Androgen receptor binding + 0.7735 77.35%
Thyroid receptor binding + 0.5848 58.48%
Glucocorticoid receptor binding + 0.7636 76.36%
Aromatase binding + 0.6663 66.63%
PPAR gamma + 0.7611 76.11%
Honey bee toxicity - 0.7046 70.46%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8122 81.22%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.19% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.95% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.95% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 97.86% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.75% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.79% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.82% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.49% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.14% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.41% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.23% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.87% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.49% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.29% 93.40%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.04% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.40% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.56% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.60% 88.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.60% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.52% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.64% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.12% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.47% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 82.00% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.61% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.16% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.07% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 81.05% 90.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.99% 93.04%
CHEMBL2996 Q05655 Protein kinase C delta 80.58% 97.79%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.14% 86.00%

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 162814691
LOTUS LTS0127301
wikiData Q104201292