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18,30,33-Trihydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.12,21.123,30.01,22.03,20.05,9.05,13.024,28]hexatriaconta-11,14,24,27,33-pentaene-4,6,19,29,31,32,35-heptone

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 5fe63b7a-592b-42cc-b1cb-0d64aa52b1fb
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name 18,30,33-trihydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.12,21.123,30.01,22.03,20.05,9.05,13.024,28]hexatriaconta-11,14,24,27,33-pentaene-4,6,19,29,31,32,35-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H45NO12/c1-15(2)10-23-27-18(5)17(4)12-20-11-16(3)8-9-24(44)29(46)25-26(32(49)39(20,27)37(52)43-23)35-41-33(50)30(47)28(45)19(6)40(41,34(25)55-35)38(7)22-14-54-13-21(22)31(48)42(41,53)36(38)51/h11-15,18,20,23-27,34-35,44-45,53H,8-10H2,1-7H3,(H,43,52)
InChI Key WEVIVHPYGGRQFI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H45NO12
Molecular Weight 755.80 g/mol
Exact Mass 755.29417587 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.62
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 18,30,33-Trihydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.12,21.123,30.01,22.03,20.05,9.05,13.024,28]hexatriaconta-11,14,24,27,33-pentaene-4,6,19,29,31,32,35-heptone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 - 0.8559 85.59%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5308 53.08%
OATP2B1 inhibitior - 0.7153 71.53%
OATP1B1 inhibitior + 0.8199 81.99%
OATP1B3 inhibitior + 0.9208 92.08%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.8901 89.01%
P-glycoprotein inhibitior + 0.7589 75.89%
P-glycoprotein substrate + 0.7865 78.65%
CYP3A4 substrate + 0.7213 72.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8784 87.84%
CYP3A4 inhibition - 0.7283 72.83%
CYP2C9 inhibition - 0.6843 68.43%
CYP2C19 inhibition - 0.7486 74.86%
CYP2D6 inhibition - 0.8971 89.71%
CYP1A2 inhibition - 0.7139 71.39%
CYP2C8 inhibition + 0.6920 69.20%
CYP inhibitory promiscuity - 0.6367 63.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4757 47.57%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.7431 74.31%
Skin corrosion - 0.9142 91.42%
Ames mutagenesis - 0.5261 52.61%
Human Ether-a-go-go-Related Gene inhibition - 0.4200 42.00%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8087 80.87%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4557 45.57%
Acute Oral Toxicity (c) III 0.4904 49.04%
Estrogen receptor binding + 0.8214 82.14%
Androgen receptor binding + 0.7650 76.50%
Thyroid receptor binding + 0.6263 62.63%
Glucocorticoid receptor binding + 0.7826 78.26%
Aromatase binding + 0.6997 69.97%
PPAR gamma + 0.7877 78.77%
Honey bee toxicity - 0.6980 69.80%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9099 90.99%

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
CHEMBL2581 P07339 Cathepsin D 98.41% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.31% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.90% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.43% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.33% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.14% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.49% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.15% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.87% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.03% 99.23%
CHEMBL230 P35354 Cyclooxygenase-2 90.44% 89.63%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.50% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.03% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.88% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.14% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.65% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.26% 92.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.34% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 84.16% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.15% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.01% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 83.79% 94.75%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.58% 90.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.54% 94.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.38% 95.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.31% 93.99%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.47% 94.33%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.43% 96.39%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.42% 97.28%
CHEMBL4581 P52732 Kinesin-like protein 1 81.00% 93.18%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.43% 91.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.29% 96.77%

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 163093175
LOTUS LTS0108527
wikiData Q104200155