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13,19,23-Trihydroxy-5,7,29-trimethoxy-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 f350f1c1-c599-4fd3-a5ba-a3c31468c932
Taxonomy Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name 13,19,23-trihydroxy-5,7,29-trimethoxy-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(39)10-15-6-14-7-20(42-4)27-26-18(28(36)17-8-16(41-3)9-21(43-5)25(17)30(26)38)11-33(2,40)13-22(35)44-31(27)24(14)29(37)23(15)19(34)12-32/h6-9,37,39-40H,10-13H2,1-5H3
InChI Key YWBVDVSJHXXNLK-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) 166.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 11
H-Bond Donor 3
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-5,7,29-trimethoxy-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 + 0.9872 98.72%
Caco-2 - 0.7784 77.84%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7315 73.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8460 84.60%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9628 96.28%
P-glycoprotein inhibitior + 0.7708 77.08%
P-glycoprotein substrate - 0.5417 54.17%
CYP3A4 substrate + 0.6736 67.36%
CYP2C9 substrate - 0.7855 78.55%
CYP2D6 substrate - 0.8672 86.72%
CYP3A4 inhibition - 0.7643 76.43%
CYP2C9 inhibition - 0.7258 72.58%
CYP2C19 inhibition - 0.6874 68.74%
CYP2D6 inhibition - 0.8330 83.30%
CYP1A2 inhibition - 0.6048 60.48%
CYP2C8 inhibition + 0.6401 64.01%
CYP inhibitory promiscuity - 0.7598 75.98%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8968 89.68%
Carcinogenicity (trinary) Non-required 0.4600 46.00%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8632 86.32%
Skin irritation - 0.7531 75.31%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6684 66.84%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8092 80.92%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.7255 72.55%
Acute Oral Toxicity (c) I 0.3701 37.01%
Estrogen receptor binding + 0.7966 79.66%
Androgen receptor binding + 0.5839 58.39%
Thyroid receptor binding + 0.5916 59.16%
Glucocorticoid receptor binding + 0.8251 82.51%
Aromatase binding + 0.7832 78.32%
PPAR gamma + 0.7267 72.67%
Honey bee toxicity - 0.7610 76.10%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5449 54.49%
Fish aquatic toxicity + 0.9925 99.25%

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 99.25% 91.11%
CHEMBL240 Q12809 HERG 97.72% 89.76%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.76% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.30% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.15% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.56% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.32% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.53% 99.23%
CHEMBL4208 P20618 Proteasome component C5 90.92% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.87% 99.15%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.69% 93.99%
CHEMBL2581 P07339 Cathepsin D 89.37% 98.95%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 89.23% 95.72%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.40% 89.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.14% 94.42%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 86.15% 92.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.79% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.26% 94.45%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.84% 96.67%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 83.50% 81.14%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.44% 80.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.23% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.85% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.73% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.62% 85.14%

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 163033477
LOTUS LTS0035416
wikiData Q104202141