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32-Hydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone

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 85fc112d-3b3b-48ba-ae88-2536c185441e
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 32-hydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H50N10O7/c1-19(2)27-33(51)45-25(14-9-17-38-45)32(50)44-23(12-7-16-37-44)30(48)41(4)20(3)29(47)43-24(13-8-15-36-43)31(49)42-26(28(46)40-27)18-35(52)21-10-5-6-11-22(21)39-34(35)42/h5-6,10-11,19-20,23-27,34,36-39,52H,7-9,12-18H2,1-4H3,(H,40,46)
InChI Key NSROKMSHLJERKE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H50N10O7
Molecular Weight 722.80 g/mol
Exact Mass 722.38639397 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -1.29
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 32-Hydroxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33,35,37-triene-2,9,12,19,26,29-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7789 77.89%
Caco-2 - 0.8555 85.55%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7176 71.76%
OATP2B1 inhibitior + 0.5594 55.94%
OATP1B1 inhibitior + 0.8858 88.58%
OATP1B3 inhibitior + 0.9313 93.13%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9488 94.88%
P-glycoprotein inhibitior + 0.7539 75.39%
P-glycoprotein substrate + 0.7276 72.76%
CYP3A4 substrate + 0.6732 67.32%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8248 82.48%
CYP3A4 inhibition - 0.9066 90.66%
CYP2C9 inhibition - 0.5389 53.89%
CYP2C19 inhibition - 0.6224 62.24%
CYP2D6 inhibition - 0.8695 86.95%
CYP1A2 inhibition - 0.8612 86.12%
CYP2C8 inhibition - 0.6622 66.22%
CYP inhibitory promiscuity - 0.9106 91.06%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5640 56.40%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9245 92.45%
Skin irritation - 0.7826 78.26%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.5934 59.34%
Human Ether-a-go-go-Related Gene inhibition - 0.4791 47.91%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8441 84.41%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5405 54.05%
Acute Oral Toxicity (c) III 0.5903 59.03%
Estrogen receptor binding + 0.8008 80.08%
Androgen receptor binding + 0.7495 74.95%
Thyroid receptor binding + 0.6179 61.79%
Glucocorticoid receptor binding + 0.6453 64.53%
Aromatase binding + 0.6254 62.54%
PPAR gamma + 0.7696 76.96%
Honey bee toxicity - 0.8453 84.53%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.6028 60.28%

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 98.08% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.15% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 96.28% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.15% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.20% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.98% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.30% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.23% 90.08%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.56% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.34% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 89.90% 98.03%
CHEMBL3524 P56524 Histone deacetylase 4 89.87% 92.97%
CHEMBL1914 P06276 Butyrylcholinesterase 88.42% 95.00%
CHEMBL4208 P20618 Proteasome component C5 88.37% 90.00%
CHEMBL1902 P62942 FK506-binding protein 1A 87.77% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.60% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.85% 88.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.28% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.64% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.09% 99.23%
CHEMBL3384 Q16512 Protein kinase N1 82.93% 80.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.63% 93.04%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.95% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.84% 100.00%
CHEMBL5028 O14672 ADAM10 80.40% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.31% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 60163844
LOTUS LTS0138303
wikiData Q104179976