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(1R,9S,12S,15S,16E,21R,23S,24E,26E,28E,30R,32S,35R)-1,18,30-trihydroxy-12-[(2S)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-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 d50df10c-00e2-4b72-93c8-25e70d8bc40b
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name (1R,9S,12S,15S,16E,21R,23S,24E,26E,28E,30R,32S,35R)-1,18,30-trihydroxy-12-[(2S)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H75NO12/c1-29-14-10-9-11-15-30(2)40(52)26-37-19-17-35(7)49(59,62-37)46(56)47(57)50-21-13-12-16-38(50)48(58)61-44(34(6)24-36-18-20-39(51)45(25-36)60-8)28-43(55)33(5)23-32(4)42(54)27-41(53)31(3)22-29/h9-11,14-15,23,29,31,33-40,42,44-45,51-52,54,59H,12-13,16-22,24-28H2,1-8H3/b11-9+,14-10+,30-15+,32-23+/t29-,31-,33+,34+,35-,36-,37+,38+,39-,40-,42?,44+,45-,49-/m1/s1
InChI Key UHOYMAQUMOLYAF-FDJVVCFWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H75NO12
Molecular Weight 870.10 g/mol
Exact Mass 869.52892683 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.90
H-Bond Acceptor 12
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 (1R,9S,12S,15S,16E,21R,23S,24E,26E,28E,30R,32S,35R)-1,18,30-trihydroxy-12-[(2S)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6264 62.64%
Caco-2 - 0.8549 85.49%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6324 63.24%
OATP2B1 inhibitior - 0.5858 58.58%
OATP1B1 inhibitior + 0.8274 82.74%
OATP1B3 inhibitior + 0.9231 92.31%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9729 97.29%
P-glycoprotein inhibitior + 0.7675 76.75%
P-glycoprotein substrate + 0.8892 88.92%
CYP3A4 substrate + 0.7585 75.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8922 89.22%
CYP3A4 inhibition - 0.9333 93.33%
CYP2C9 inhibition - 0.9125 91.25%
CYP2C19 inhibition - 0.9158 91.58%
CYP2D6 inhibition - 0.9414 94.14%
CYP1A2 inhibition - 0.9007 90.07%
CYP2C8 inhibition + 0.7540 75.40%
CYP inhibitory promiscuity - 0.9742 97.42%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4593 45.93%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.7427 74.27%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis - 0.5570 55.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6627 66.27%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.7388 73.88%
skin sensitisation - 0.8802 88.02%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.6943 69.43%
Acute Oral Toxicity (c) III 0.6165 61.65%
Estrogen receptor binding + 0.8755 87.55%
Androgen receptor binding + 0.8170 81.70%
Thyroid receptor binding + 0.7023 70.23%
Glucocorticoid receptor binding + 0.7879 78.79%
Aromatase binding + 0.7060 70.60%
PPAR gamma + 0.8156 81.56%
Honey bee toxicity - 0.6209 62.09%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.7540 75.40%

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
CHEMBL1902 P62942 FK506-binding protein 1A 99.63% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL2052031 Q13451 Peptidyl-prolyl cis-trans isomerase FKBP5 95.97% 88.00%
CHEMBL2581 P07339 Cathepsin D 94.66% 98.95%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 94.65% 92.78%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.39% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.74% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.65% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.82% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.72% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.81% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.69% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.00% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.74% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.91% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.79% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 87.84% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.05% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.79% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.68% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.75% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.27% 96.90%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.66% 90.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.30% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.81% 96.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.78% 91.03%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.05% 98.75%

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 163191402
LOTUS LTS0046285
wikiData Q105273026