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(7R,8S,9S,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

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 594819c2-a2ca-4345-a5ee-08e76e4ad811
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (7R,8S,9S,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILES (Canonical) CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC)OC)O)OC)C
SMILES (Isomeric) C[C@H]1CC(=CC=C[C@@H]([C@H](OC(=O)C(=CC(=C[C@H]([C@H]1O)C)C)OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)OC)OC)O)OC)C
InChI InChI=1S/C37H62O9/c1-21(2)34-26(7)31(43-12)20-37(44-13,46-34)28(9)33(39)27(8)35-29(41-10)16-14-15-22(3)17-24(5)32(38)25(6)18-23(4)19-30(42-11)36(40)45-35/h14-16,18-19,21,24-29,31-35,38-39H,17,20H2,1-13H3/t24-,25+,26-,27-,28-,29-,31+,32-,33+,34+,35+,37+/m0/s1
InChI Key GBIVMOGRTDNWIQ-HGYXEPBRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H62O9
Molecular Weight 650.90 g/mol
Exact Mass 650.43938355 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.00
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7R,8S,9S,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8168 81.68%
Caco-2 - 0.7992 79.92%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7091 70.91%
OATP2B1 inhibitior - 0.7189 71.89%
OATP1B1 inhibitior + 0.8515 85.15%
OATP1B3 inhibitior + 0.9120 91.20%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9601 96.01%
P-glycoprotein inhibitior + 0.8012 80.12%
P-glycoprotein substrate + 0.7309 73.09%
CYP3A4 substrate + 0.7013 70.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition - 0.9328 93.28%
CYP2C9 inhibition - 0.8406 84.06%
CYP2C19 inhibition - 0.7569 75.69%
CYP2D6 inhibition - 0.9063 90.63%
CYP1A2 inhibition - 0.8889 88.89%
CYP2C8 inhibition + 0.6356 63.56%
CYP inhibitory promiscuity - 0.9030 90.30%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9043 90.43%
Carcinogenicity (trinary) Non-required 0.5896 58.96%
Eye corrosion - 0.9803 98.03%
Eye irritation - 0.9151 91.51%
Skin irritation - 0.6643 66.43%
Skin corrosion - 0.9472 94.72%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4169 41.69%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.7672 76.72%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6020 60.20%
Acute Oral Toxicity (c) III 0.5805 58.05%
Estrogen receptor binding + 0.7208 72.08%
Androgen receptor binding + 0.6012 60.12%
Thyroid receptor binding + 0.5348 53.48%
Glucocorticoid receptor binding + 0.7080 70.80%
Aromatase binding + 0.6422 64.22%
PPAR gamma + 0.6224 62.24%
Honey bee toxicity - 0.5884 58.84%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8181 81.81%

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 99.49% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.77% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.52% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.46% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.14% 96.77%
CHEMBL2535 P11166 Glucose transporter 90.00% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.86% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.32% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.25% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.49% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.66% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.61% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.56% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.41% 97.21%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.66% 94.80%
CHEMBL3401 O75469 Pregnane X receptor 84.56% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.90% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.57% 93.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.07% 97.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.86% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.45% 94.00%
CHEMBL1902 P62942 FK506-binding protein 1A 82.34% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.28% 89.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.28% 93.65%

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 139585531
LOTUS LTS0025937
wikiData Q77424591