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16-[4-(2,4-Dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,5,7,9,11,15-hexamethyl-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 96cd97fa-32a6-4ead-aeb9-21882b6f845a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name 16-[4-(2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,5,7,9,11,15-hexamethyl-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)O)O)O)C)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)O)O)O)C)C
InChI InChI=1S/C35H58O7/c1-19(2)32-26(9)29(36)18-35(40,42-32)28(11)31(38)27(10)33-22(5)14-12-13-20(3)15-23(6)30(37)24(7)16-21(4)17-25(8)34(39)41-33/h12-14,16-17,19,22-24,26-33,36-38,40H,15,18H2,1-11H3
InChI Key ZPISSFSMJHGHQX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O7
Molecular Weight 590.80 g/mol
Exact Mass 590.41825418 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 5.73
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[4-(2,4-Dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,5,7,9,11,15-hexamethyl-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 + 0.8263 82.63%
Caco-2 - 0.8264 82.64%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6591 65.91%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.8571 85.71%
OATP1B3 inhibitior + 0.9415 94.15%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8404 84.04%
P-glycoprotein inhibitior + 0.6483 64.83%
P-glycoprotein substrate + 0.6357 63.57%
CYP3A4 substrate + 0.6868 68.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition - 0.8086 80.86%
CYP2C9 inhibition - 0.8282 82.82%
CYP2C19 inhibition - 0.8208 82.08%
CYP2D6 inhibition - 0.9418 94.18%
CYP1A2 inhibition - 0.9070 90.70%
CYP2C8 inhibition + 0.5231 52.31%
CYP inhibitory promiscuity - 0.9324 93.24%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9128 91.28%
Carcinogenicity (trinary) Non-required 0.5959 59.59%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9301 93.01%
Skin irritation - 0.5508 55.08%
Skin corrosion - 0.9032 90.32%
Ames mutagenesis - 0.5924 59.24%
Human Ether-a-go-go-Related Gene inhibition + 0.6581 65.81%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5244 52.44%
skin sensitisation - 0.6824 68.24%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.5598 55.98%
Acute Oral Toxicity (c) III 0.5492 54.92%
Estrogen receptor binding + 0.7665 76.65%
Androgen receptor binding + 0.5407 54.07%
Thyroid receptor binding + 0.5727 57.27%
Glucocorticoid receptor binding + 0.6754 67.54%
Aromatase binding + 0.6023 60.23%
PPAR gamma + 0.6482 64.82%
Honey bee toxicity - 0.5833 58.33%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.8527 85.27%

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 98.05% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.08% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.05% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.36% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.26% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.72% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.25% 94.80%
CHEMBL2581 P07339 Cathepsin D 90.18% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.01% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.35% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.86% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.11% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.83% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.43% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 83.17% 94.73%
CHEMBL1902 P62942 FK506-binding protein 1A 82.86% 97.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.61% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.11% 95.89%
CHEMBL2535 P11166 Glucose transporter 81.49% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.44% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.81% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.23% 97.33%

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 162815543
LOTUS LTS0179781
wikiData Q104202656