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8-Hydroxy-16-[3-hydroxy-4-(2-hydroxy-4-methoxy-5-methyl-6-propan-2-yloxan-2-yl)pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-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 ab974a12-332f-4966-89be-b35d64816b91
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-4-methoxy-5-methyl-6-propan-2-yloxan-2-yl)pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILES (Canonical) CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)C)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC)O)O)OC)C
SMILES (Isomeric) CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)C)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC)O)O)OC)C
InChI InChI=1S/C36H60O8/c1-20(2)33-26(8)30(42-12)19-36(40,44-33)28(10)32(38)27(9)34-29(41-11)15-13-14-21(3)16-23(5)31(37)24(6)17-22(4)18-25(7)35(39)43-34/h13-15,17-18,20,23-24,26-34,37-38,40H,16,19H2,1-12H3
InChI Key PHNJREQYDLKYEB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O8
Molecular Weight 620.90 g/mol
Exact Mass 620.42881887 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.76
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-Hydroxy-16-[3-hydroxy-4-(2-hydroxy-4-methoxy-5-methyl-6-propan-2-yloxan-2-yl)pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-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 + 0.7117 71.17%
Caco-2 - 0.8091 80.91%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5956 59.56%
OATP2B1 inhibitior - 0.8551 85.51%
OATP1B1 inhibitior + 0.8533 85.33%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8628 86.28%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.7198 71.98%
CYP3A4 substrate + 0.7044 70.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.8871 88.71%
CYP2C9 inhibition - 0.8500 85.00%
CYP2C19 inhibition - 0.7980 79.80%
CYP2D6 inhibition - 0.9034 90.34%
CYP1A2 inhibition - 0.9217 92.17%
CYP2C8 inhibition + 0.5701 57.01%
CYP inhibitory promiscuity - 0.9309 93.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9428 94.28%
Carcinogenicity (trinary) Non-required 0.6063 60.63%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.6575 65.75%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6521 65.21%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.7729 77.29%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5246 52.46%
Acute Oral Toxicity (c) III 0.5794 57.94%
Estrogen receptor binding + 0.7229 72.29%
Androgen receptor binding + 0.5962 59.62%
Thyroid receptor binding + 0.5433 54.33%
Glucocorticoid receptor binding + 0.6634 66.34%
Aromatase binding + 0.6051 60.51%
PPAR gamma + 0.6381 63.81%
Honey bee toxicity - 0.5901 59.01%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7164 71.64%

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 99.39% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.65% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.72% 94.80%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.50% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.88% 99.23%
CHEMBL2581 P07339 Cathepsin D 89.72% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 88.67% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.40% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.06% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.49% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.32% 93.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.08% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.86% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.79% 94.45%
CHEMBL2535 P11166 Glucose transporter 83.85% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.26% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.85% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.79% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.47% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.25% 93.03%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.72% 86.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.40% 94.75%

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 75113432
LOTUS LTS0250297
wikiData Q104194759