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3-(7,27-Dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-prop-1-en-2-yl-8,24-dioxa-1-azanonacyclo[16.13.1.02,17.03,15.04,12.07,11.020,28.021,26.029,32]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl)-3-hydroxy-2-methylpropanoic acid

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 aa0fd074-4537-40e6-807d-f7c0451567c5
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name 3-(7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-prop-1-en-2-yl-8,24-dioxa-1-azanonacyclo[16.13.1.02,17.03,15.04,12.07,11.020,28.021,26.029,32]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl)-3-hydroxy-2-methylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H57NO7/c1-20(2)28-17-26-31-23(27-18-38(4,5)51-39(6,7)32(27)35(31)46)16-24-25-15-22-11-12-30-40(8,42(22,10)36(25)44(28)33(24)26)13-14-43(49)41(30,9)19-29(50-43)34(45)21(3)37(47)48/h16,18,21-22,28-30,32,34-35,45-46,49H,1,11-15,17,19H2,2-10H3,(H,47,48)
InChI Key NAYPRGXEKUQOLV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H57NO7
Molecular Weight 699.90 g/mol
Exact Mass 699.41350316 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 7.15
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(7,27-Dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-prop-1-en-2-yl-8,24-dioxa-1-azanonacyclo[16.13.1.02,17.03,15.04,12.07,11.020,28.021,26.029,32]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl)-3-hydroxy-2-methylpropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9680 96.80%
Caco-2 - 0.8383 83.83%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4145 41.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8451 84.51%
OATP1B3 inhibitior + 0.9059 90.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.8762 87.62%
P-glycoprotein inhibitior + 0.7681 76.81%
P-glycoprotein substrate + 0.7671 76.71%
CYP3A4 substrate + 0.7281 72.81%
CYP2C9 substrate - 0.7945 79.45%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.7798 77.98%
CYP2C9 inhibition - 0.8563 85.63%
CYP2C19 inhibition - 0.8301 83.01%
CYP2D6 inhibition - 0.8459 84.59%
CYP1A2 inhibition - 0.5769 57.69%
CYP2C8 inhibition + 0.7863 78.63%
CYP inhibitory promiscuity - 0.7947 79.47%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4370 43.70%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9139 91.39%
Skin irritation - 0.7196 71.96%
Skin corrosion - 0.9201 92.01%
Ames mutagenesis - 0.5607 56.07%
Human Ether-a-go-go-Related Gene inhibition - 0.3936 39.36%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.6803 68.03%
skin sensitisation - 0.8226 82.26%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6633 66.33%
Acute Oral Toxicity (c) III 0.5817 58.17%
Estrogen receptor binding + 0.7975 79.75%
Androgen receptor binding + 0.7494 74.94%
Thyroid receptor binding + 0.5347 53.47%
Glucocorticoid receptor binding + 0.7484 74.84%
Aromatase binding + 0.7028 70.28%
PPAR gamma + 0.7319 73.19%
Honey bee toxicity - 0.6724 67.24%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9897 98.97%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.47% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.54% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.31% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.13% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.83% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.28% 89.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 92.00% 97.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.56% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.67% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.31% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.29% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 88.40% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.11% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.03% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.52% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.14% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.96% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.53% 93.04%

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 74997569
LOTUS LTS0037310
wikiData Q104172238