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13,19,23-Trihydroxy-29-(hydroxymethyl)-5,7-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),4(9),5,7,18,20(25),26,28-nonaene-3,10,15,21-tetrone

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 7706a676-4e3d-4c8e-8b24-bd9da46348f3
Taxonomy Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name 13,19,23-trihydroxy-29-(hydroxymethyl)-5,7-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),4(9),5,7,18,20(25),26,28-nonaene-3,10,15,21-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H30O11/c1-32(40)9-15-5-14-6-16(13-34)24-27-19(28(37)18-7-17(42-3)8-21(43-4)26(18)30(27)39)10-33(2,41)12-22(36)44-31(24)25(14)29(38)23(15)20(35)11-32/h5-8,34,38,40-41H,9-13H2,1-4H3
InChI Key PNMPVDIDYQMUPD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H30O11
Molecular Weight 602.60 g/mol
Exact Mass 602.17881177 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.22
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 13,19,23-Trihydroxy-29-(hydroxymethyl)-5,7-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),4(9),5,7,18,20(25),26,28-nonaene-3,10,15,21-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9809 98.09%
Caco-2 - 0.8000 80.00%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7628 76.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8318 83.18%
OATP1B3 inhibitior + 0.9167 91.67%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9783 97.83%
P-glycoprotein inhibitior + 0.7383 73.83%
P-glycoprotein substrate + 0.5332 53.32%
CYP3A4 substrate + 0.6934 69.34%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.5892 58.92%
CYP2C9 inhibition - 0.6679 66.79%
CYP2C19 inhibition - 0.5747 57.47%
CYP2D6 inhibition - 0.8204 82.04%
CYP1A2 inhibition + 0.5267 52.67%
CYP2C8 inhibition + 0.6258 62.58%
CYP inhibitory promiscuity - 0.6488 64.88%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9213 92.13%
Carcinogenicity (trinary) Non-required 0.5799 57.99%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.8560 85.60%
Skin irritation - 0.7932 79.32%
Skin corrosion - 0.9600 96.00%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4018 40.18%
Micronuclear - 0.5026 50.26%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8075 80.75%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.6509 65.09%
Acute Oral Toxicity (c) III 0.4216 42.16%
Estrogen receptor binding + 0.7632 76.32%
Androgen receptor binding + 0.6063 60.63%
Thyroid receptor binding + 0.5635 56.35%
Glucocorticoid receptor binding + 0.8172 81.72%
Aromatase binding + 0.7688 76.88%
PPAR gamma + 0.7165 71.65%
Honey bee toxicity - 0.7451 74.51%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5549 55.49%
Fish aquatic toxicity + 0.9840 98.40%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.05% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.45% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.30% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.54% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.02% 98.95%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 91.90% 95.72%
CHEMBL4208 P20618 Proteasome component C5 91.87% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.76% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.21% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.67% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.54% 99.15%
CHEMBL240 Q12809 HERG 89.84% 89.76%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.47% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.22% 89.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.36% 95.83%
CHEMBL204 P00734 Thrombin 86.90% 96.01%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 86.60% 92.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.59% 92.94%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.26% 96.67%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.74% 95.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.28% 96.21%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.72% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.23% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 81.39% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.31% 99.17%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.03% 85.49%
CHEMBL4581 P52732 Kinesin-like protein 1 80.42% 93.18%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.34% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.10% 96.77%
CHEMBL230 P35354 Cyclooxygenase-2 80.09% 89.63%

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 163043600
LOTUS LTS0081553
wikiData Q104195092