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3,13,19,23-Tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4,6,8,10,18,20(25),26,28-decaene-15,21-dione

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 40c6f17e-d63a-4dd1-bb77-30df57dd1880
Taxonomy Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name 3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4,6,8,10,18,20(25),26,28-decaene-15,21-dione
SMILES (Canonical) CC1(CC2=CC3=CC(=CC(=C3C(=C2C4=C(C5=C(C6=C(CC(CC6=O)(C)O)C=C5C=C4OC)O)OC(=O)C1)O)OC)OC)O
SMILES (Isomeric) CC1(CC2=CC3=CC(=CC(=C3C(=C2C4=C(C5=C(C6=C(CC(CC6=O)(C)O)C=C5C=C4OC)O)OC(=O)C1)O)OC)OC)O
InChI InChI=1S/C33H32O10/c1-32(38)11-17-7-16-9-21(41-4)28-26-18(6-15-8-19(40-3)10-22(42-5)25(15)30(26)37)12-33(2,39)14-23(35)43-31(28)27(16)29(36)24(17)20(34)13-32/h6-10,36-39H,11-14H2,1-5H3
InChI Key MJEUMYPNZRZMBF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H32O10
Molecular Weight 588.60 g/mol
Exact Mass 588.19954721 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.58
H-Bond Acceptor 10
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 3,13,19,23-Tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4,6,8,10,18,20(25),26,28-decaene-15,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9681 96.81%
Caco-2 - 0.7591 75.91%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6932 69.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8554 85.54%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9800 98.00%
P-glycoprotein inhibitior + 0.7581 75.81%
P-glycoprotein substrate - 0.6870 68.70%
CYP3A4 substrate + 0.6302 63.02%
CYP2C9 substrate + 0.7992 79.92%
CYP2D6 substrate - 0.8436 84.36%
CYP3A4 inhibition - 0.8688 86.88%
CYP2C9 inhibition - 0.9059 90.59%
CYP2C19 inhibition - 0.9352 93.52%
CYP2D6 inhibition - 0.8793 87.93%
CYP1A2 inhibition - 0.5961 59.61%
CYP2C8 inhibition + 0.5052 50.52%
CYP inhibitory promiscuity - 0.9316 93.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8924 89.24%
Carcinogenicity (trinary) Non-required 0.5564 55.64%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8641 86.41%
Skin irritation - 0.8104 81.04%
Skin corrosion - 0.9572 95.72%
Ames mutagenesis + 0.6246 62.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7949 79.49%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.9241 92.41%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6105 61.05%
Acute Oral Toxicity (c) III 0.3553 35.53%
Estrogen receptor binding + 0.8343 83.43%
Androgen receptor binding + 0.5295 52.95%
Thyroid receptor binding + 0.6268 62.68%
Glucocorticoid receptor binding + 0.8324 83.24%
Aromatase binding + 0.7992 79.92%
PPAR gamma + 0.7305 73.05%
Honey bee toxicity - 0.8132 81.32%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5849 58.49%
Fish aquatic toxicity + 0.9712 97.12%

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 99.63% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.50% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.33% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.10% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.33% 93.99%
CHEMBL4208 P20618 Proteasome component C5 92.46% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.21% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.97% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.69% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.18% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.02% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.84% 99.23%
CHEMBL2581 P07339 Cathepsin D 85.09% 98.95%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.55% 94.42%
CHEMBL2535 P11166 Glucose transporter 84.23% 98.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.99% 96.21%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.78% 80.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.82% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.79% 92.62%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 82.08% 81.14%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.73% 98.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.57% 91.07%

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 163018819
LOTUS LTS0228976
wikiData Q104171750