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3,9,15,56,62-Pentamethoxy-19,26,33,40,47-pentamethyl-20,24,27,31,34,38,41,45,48,52-decaoxanonadecacyclo[37.26.0.02,37.04,35.06,33.07,32.08,30.010,28.012,26.013,25.014,23.016,21.040,65.042,63.044,61.046,60.047,59.049,57.051,55]pentahexaconta-2,4(35),8,10(28),14(23),15,18,21,29,36,42(63),43,49(57),50,53,55,61-heptadecaene-5,11,17,58,64-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 00928c42-57b7-473d-8d2b-420d67bb4532
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones > Furanochromones
IUPAC Name 3,9,15,56,62-pentamethoxy-19,26,33,40,47-pentamethyl-20,24,27,31,34,38,41,45,48,52-decaoxanonadecacyclo[37.26.0.02,37.04,35.06,33.07,32.08,30.010,28.012,26.013,25.014,23.016,21.040,65.042,63.044,61.046,60.047,59.049,57.051,55]pentahexaconta-2,4(35),8,10(28),14(23),15,18,21,29,36,42(63),43,49(57),50,53,55,61-heptadecaene-5,11,17,58,64-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C65H50O20/c1-19-13-21(66)32-23(77-19)15-24-33(54(32)72-7)41-46-50(68)38-29(83-63(46,3)58(41)78-24)17-26-35(56(38)74-9)43-48-52(70)40-31(85-65(48,5)60(43)80-26)18-27-36(57(40)75-10)44-47-51(69)39-30(84-64(47,4)61(44)81-27)16-25-34(55(39)73-8)42-45-49(67)37-28(82-62(45,2)59(42)79-25)14-22-20(11-12-76-22)53(37)71-6/h11-18,41-48,58-61H,1-10H3
InChI Key ASXZMYUZZWUXHT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H50O20
Molecular Weight 1151.10 g/mol
Exact Mass 1150.28954398 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 8.92
H-Bond Acceptor 20
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,9,15,56,62-Pentamethoxy-19,26,33,40,47-pentamethyl-20,24,27,31,34,38,41,45,48,52-decaoxanonadecacyclo[37.26.0.02,37.04,35.06,33.07,32.08,30.010,28.012,26.013,25.014,23.016,21.040,65.042,63.044,61.046,60.047,59.049,57.051,55]pentahexaconta-2,4(35),8,10(28),14(23),15,18,21,29,36,42(63),43,49(57),50,53,55,61-heptadecaene-5,11,17,58,64-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9855 98.55%
Caco-2 - 0.8549 85.49%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6566 65.66%
OATP2B1 inhibitior + 0.7096 70.96%
OATP1B1 inhibitior + 0.9072 90.72%
OATP1B3 inhibitior + 0.9575 95.75%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9074 90.74%
P-glycoprotein inhibitior + 0.7556 75.56%
P-glycoprotein substrate + 0.5888 58.88%
CYP3A4 substrate + 0.6626 66.26%
CYP2C9 substrate + 0.5873 58.73%
CYP2D6 substrate - 0.8295 82.95%
CYP3A4 inhibition + 0.7116 71.16%
CYP2C9 inhibition - 0.9080 90.80%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.7462 74.62%
CYP1A2 inhibition - 0.5805 58.05%
CYP2C8 inhibition + 0.6876 68.76%
CYP inhibitory promiscuity - 0.5404 54.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.3758 37.58%
Eye corrosion - 0.9757 97.57%
Eye irritation - 0.8968 89.68%
Skin irritation - 0.7774 77.74%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7627 76.27%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8124 81.24%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6975 69.75%
Acute Oral Toxicity (c) II 0.5539 55.39%
Estrogen receptor binding + 0.7618 76.18%
Androgen receptor binding + 0.7795 77.95%
Thyroid receptor binding + 0.6409 64.09%
Glucocorticoid receptor binding + 0.7170 71.70%
Aromatase binding + 0.6822 68.22%
PPAR gamma + 0.7429 74.29%
Honey bee toxicity - 0.6632 66.32%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9013 90.13%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.38% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.27% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 92.90% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.87% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.18% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.09% 95.56%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 91.44% 94.03%
CHEMBL2535 P11166 Glucose transporter 90.10% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 88.05% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.95% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.46% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.25% 97.14%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.69% 85.30%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.16% 94.42%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.12% 93.99%
CHEMBL2581 P07339 Cathepsin D 82.82% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.33% 96.00%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 81.70% 92.67%
CHEMBL1871 P10275 Androgen Receptor 81.08% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.74% 95.89%

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 162964448
LOTUS LTS0194654
wikiData Q104918175