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(1R,12R,19R,22R,26S,28R,31S)-22-hydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.04,16.06,14.07,12.022,31.023,28]hentriaconta-4(16),5,7,14,23-pentaene-2,17,25-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 2092919f-8499-4dc6-86dc-c4410b9ac0ae
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1R,12R,19R,22R,26S,28R,31S)-22-hydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.04,16.06,14.07,12.022,31.023,28]hentriaconta-4(16),5,7,14,23-pentaene-2,17,25-trione
SMILES (Canonical) CC1(C=C2C(CC3=CC4=C(C=C32)NC(=O)C5(C(CCC6(C5(CCC7C6=CC(=O)C(O7)C(C)(C)O)C)O)CC4=O)C)C(O1)(C)C)C
SMILES (Isomeric) C[C@@]12CC[C@@H]3C(=CC(=O)[C@@H](O3)C(C)(C)O)[C@]1(CC[C@H]4[C@]2(C(=O)NC5=C(C=C6C[C@@H]7C(=CC(OC7(C)C)(C)C)C6=C5)C(=O)C4)C)O
InChI InChI=1S/C37H47NO7/c1-32(2)18-23-21-16-26-22(13-19(21)14-24(23)34(5,6)45-32)27(39)15-20-9-12-37(43)25-17-28(40)30(33(3,4)42)44-29(25)10-11-35(37,7)36(20,8)31(41)38-26/h13,16-18,20,24,29-30,42-43H,9-12,14-15H2,1-8H3,(H,38,41)/t20-,24-,29-,30-,35+,36+,37+/m1/s1
InChI Key LDBPDEYXOGTRJD-HUCWXTJPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47NO7
Molecular Weight 617.80 g/mol
Exact Mass 617.33525284 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 5.34
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,12R,19R,22R,26S,28R,31S)-22-hydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.04,16.06,14.07,12.022,31.023,28]hentriaconta-4(16),5,7,14,23-pentaene-2,17,25-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9885 98.85%
Caco-2 - 0.8083 80.83%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7218 72.18%
OATP2B1 inhibitior - 0.7081 70.81%
OATP1B1 inhibitior + 0.8582 85.82%
OATP1B3 inhibitior + 0.9247 92.47%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6643 66.43%
BSEP inhibitior + 0.9833 98.33%
P-glycoprotein inhibitior + 0.7878 78.78%
P-glycoprotein substrate + 0.6986 69.86%
CYP3A4 substrate + 0.7054 70.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8957 89.57%
CYP3A4 inhibition - 0.8392 83.92%
CYP2C9 inhibition - 0.7644 76.44%
CYP2C19 inhibition - 0.7413 74.13%
CYP2D6 inhibition - 0.9330 93.30%
CYP1A2 inhibition - 0.5525 55.25%
CYP2C8 inhibition + 0.6735 67.35%
CYP inhibitory promiscuity - 0.8266 82.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4624 46.24%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9272 92.72%
Skin irritation - 0.7171 71.71%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4268 42.68%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.6324 63.24%
skin sensitisation - 0.8261 82.61%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.4615 46.15%
Acute Oral Toxicity (c) III 0.4952 49.52%
Estrogen receptor binding + 0.7783 77.83%
Androgen receptor binding + 0.7578 75.78%
Thyroid receptor binding + 0.6234 62.34%
Glucocorticoid receptor binding + 0.7869 78.69%
Aromatase binding + 0.7381 73.81%
PPAR gamma + 0.7148 71.48%
Honey bee toxicity - 0.7756 77.56%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9766 97.66%

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 98.28% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.96% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.25% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.28% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.89% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.83% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.77% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.71% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.47% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.35% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.32% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.61% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.24% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.53% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.87% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.59% 96.77%
CHEMBL1902 P62942 FK506-binding protein 1A 87.79% 97.05%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.56% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.73% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.55% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.49% 97.28%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.56% 94.78%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.35% 91.07%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.14% 91.03%
CHEMBL4208 P20618 Proteasome component C5 82.49% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.01% 97.14%
CHEMBL4530 P00488 Coagulation factor XIII 80.09% 96.00%

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 162922428
LOTUS LTS0152493
wikiData Q105150143