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3-(2,4-Dihydroxynonyl)-8-[3-(2,4-dihydroxynonyl)-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3,4-dihydrobenzo[g]isochromen-1-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 4498ea9f-58f4-4f68-b667-dc9c51b99021
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name 3-(2,4-dihydroxynonyl)-8-[3-(2,4-dihydroxynonyl)-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3,4-dihydrobenzo[g]isochromen-1-one
SMILES (Canonical) CCCCCC(CC(CC1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C6=C(CC(OC6=O)CC(CC(CCCCC)O)O)C=C5C=C4OC)O)O)OC)O)C(=O)O1)O)O
SMILES (Isomeric) CCCCCC(CC(CC1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C6=C(CC(OC6=O)CC(CC(CCCCC)O)O)C=C5C=C4OC)O)O)OC)O)C(=O)O1)O)O
InChI InChI=1S/C46H58O14/c1-5-7-9-11-27(47)19-29(49)21-31-15-23-13-25-17-33(57-3)39(43(53)35(25)41(51)37(23)45(55)59-31)40-34(58-4)18-26-14-24-16-32(22-30(50)20-28(48)12-10-8-6-2)60-46(56)38(24)42(52)36(26)44(40)54/h13-14,17-18,27-32,47-54H,5-12,15-16,19-22H2,1-4H3
InChI Key ZQTBMGRBMQTZNU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H58O14
Molecular Weight 834.90 g/mol
Exact Mass 834.38265652 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 9.20
Atomic LogP (AlogP) 6.83
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(2,4-Dihydroxynonyl)-8-[3-(2,4-dihydroxynonyl)-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3,4-dihydrobenzo[g]isochromen-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9174 91.74%
Caco-2 - 0.8535 85.35%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7710 77.10%
OATP2B1 inhibitior - 0.7209 72.09%
OATP1B1 inhibitior + 0.8321 83.21%
OATP1B3 inhibitior - 0.2395 23.95%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9709 97.09%
P-glycoprotein inhibitior + 0.7409 74.09%
P-glycoprotein substrate + 0.6424 64.24%
CYP3A4 substrate + 0.6327 63.27%
CYP2C9 substrate - 0.5565 55.65%
CYP2D6 substrate - 0.8017 80.17%
CYP3A4 inhibition - 0.6607 66.07%
CYP2C9 inhibition - 0.8947 89.47%
CYP2C19 inhibition - 0.8793 87.93%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.7407 74.07%
CYP2C8 inhibition + 0.5318 53.18%
CYP inhibitory promiscuity - 0.8415 84.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7425 74.25%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.8016 80.16%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7387 73.87%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5642 56.42%
skin sensitisation - 0.9207 92.07%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.4505 45.05%
Acute Oral Toxicity (c) II 0.4656 46.56%
Estrogen receptor binding + 0.8142 81.42%
Androgen receptor binding + 0.6725 67.25%
Thyroid receptor binding - 0.4894 48.94%
Glucocorticoid receptor binding + 0.6707 67.07%
Aromatase binding + 0.5995 59.95%
PPAR gamma + 0.6814 68.14%
Honey bee toxicity - 0.8627 86.27%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5363 53.63%
Fish aquatic toxicity + 0.9933 99.33%

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 99.55% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.00% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.57% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.86% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.66% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.18% 96.09%
CHEMBL1907 P15144 Aminopeptidase N 92.79% 93.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.61% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.87% 93.56%
CHEMBL1951 P21397 Monoamine oxidase A 89.38% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.04% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.91% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.57% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 84.79% 94.73%
CHEMBL2535 P11166 Glucose transporter 84.28% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.12% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 84.06% 95.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.06% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.52% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.29% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.75% 94.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.33% 82.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.79% 96.95%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.09% 96.00%
CHEMBL4581 P52732 Kinesin-like protein 1 80.98% 93.18%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.87% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.52% 89.00%

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 44187704
LOTUS LTS0225040
wikiData Q104202696