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(3E,5E,7R,8R,9S,11E,13E,15S)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2S,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-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 9488ee4a-ea9c-4429-b02a-802dc479f71d
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3E,5E,7R,8R,9S,11E,13E,15S)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2S,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-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)O)OC)O)OC)C
SMILES (Isomeric) C[C@H]1C/C(=C/C=C/[C@@H](C(OC(=O)/C(=C\C(=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)O)OC)O)OC)/C
InChI InChI=1S/C36H60O9/c1-20(2)33-25(7)28(37)19-36(43-12,45-33)27(9)32(39)26(8)34-29(41-10)15-13-14-21(3)16-23(5)31(38)24(6)17-22(4)18-30(42-11)35(40)44-34/h13-15,17-18,20,23-29,31-34,37-39H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,30-18+/t23-,24+,25+,26-,27-,28-,29-,31+,32+,33-,34?,36-/m0/s1
InChI Key QITFETZTNYARLF-QIDLOVPESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H60O9
Molecular Weight 636.90 g/mol
Exact Mass 636.42373349 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.35
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3E,5E,7R,8R,9S,11E,13E,15S)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2S,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-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 + 0.8508 85.08%
Caco-2 - 0.8144 81.44%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6610 66.10%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8545 85.45%
OATP1B3 inhibitior + 0.9277 92.77%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9105 91.05%
P-glycoprotein inhibitior + 0.7588 75.88%
P-glycoprotein substrate + 0.7137 71.37%
CYP3A4 substrate + 0.6924 69.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition - 0.9314 93.14%
CYP2C9 inhibition - 0.8733 87.33%
CYP2C19 inhibition - 0.8037 80.37%
CYP2D6 inhibition - 0.9174 91.74%
CYP1A2 inhibition - 0.9147 91.47%
CYP2C8 inhibition + 0.6419 64.19%
CYP inhibitory promiscuity - 0.9459 94.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9143 91.43%
Carcinogenicity (trinary) Non-required 0.5949 59.49%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.9194 91.94%
Skin irritation - 0.6502 65.02%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3967 39.67%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5085 50.85%
skin sensitisation - 0.7635 76.35%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6268 62.68%
Acute Oral Toxicity (c) III 0.5753 57.53%
Estrogen receptor binding + 0.7368 73.68%
Androgen receptor binding + 0.5807 58.07%
Thyroid receptor binding + 0.5455 54.55%
Glucocorticoid receptor binding + 0.7188 71.88%
Aromatase binding + 0.6325 63.25%
PPAR gamma + 0.6210 62.10%
Honey bee toxicity - 0.6386 63.86%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.7557 75.57%

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 99.60% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.30% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.91% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL2535 P11166 Glucose transporter 93.91% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.80% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.13% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.11% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.05% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.45% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 86.73% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.88% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.55% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.44% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.24% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.91% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.38% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.34% 97.21%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.33% 94.80%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.25% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.23% 94.00%
CHEMBL1902 P62942 FK506-binding protein 1A 80.79% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.08% 94.45%

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 163189221
LOTUS LTS0119665
wikiData Q105221776