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8-(5,9-Dihydroxy-7-methoxy-1,3-dimethyl-10-oxo-1,3,4,4a,5,10a-hexahydrobenzo[g]isochromen-8-yl)-9,10a-dihydroxy-7-methoxy-1,3-dimethyl-1,3,4,4a-tetrahydrobenzo[g]isochromene-5,10-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 1a87b673-3edf-4e88-bcd9-a0f026f5e812
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 8-(5,9-dihydroxy-7-methoxy-1,3-dimethyl-10-oxo-1,3,4,4a,5,10a-hexahydrobenzo[g]isochromen-8-yl)-9,10a-dihydroxy-7-methoxy-1,3-dimethyl-1,3,4,4a-tetrahydrobenzo[g]isochromene-5,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H36O11/c1-11-7-15-21(13(3)42-11)28(35)22-16(26(15)33)9-19(40-5)24(29(22)36)25-20(41-6)10-17-23(30(25)37)31(38)32(39)14(4)43-12(2)8-18(32)27(17)34/h9-15,18,21,26,33,36-37,39H,7-8H2,1-6H3
InChI Key HDBJJEWAILVMQM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36O11
Molecular Weight 596.60 g/mol
Exact Mass 596.22576196 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.37
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 8-(5,9-Dihydroxy-7-methoxy-1,3-dimethyl-10-oxo-1,3,4,4a,5,10a-hexahydrobenzo[g]isochromen-8-yl)-9,10a-dihydroxy-7-methoxy-1,3-dimethyl-1,3,4,4a-tetrahydrobenzo[g]isochromene-5,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9601 96.01%
Caco-2 - 0.8070 80.70%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7401 74.01%
OATP2B1 inhibitior - 0.5770 57.70%
OATP1B1 inhibitior + 0.8241 82.41%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6457 64.57%
P-glycoprotein inhibitior + 0.7247 72.47%
P-glycoprotein substrate - 0.5317 53.17%
CYP3A4 substrate + 0.6691 66.91%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8011 80.11%
CYP3A4 inhibition - 0.7627 76.27%
CYP2C9 inhibition - 0.8613 86.13%
CYP2C19 inhibition - 0.8384 83.84%
CYP2D6 inhibition - 0.9292 92.92%
CYP1A2 inhibition - 0.6774 67.74%
CYP2C8 inhibition - 0.5747 57.47%
CYP inhibitory promiscuity - 0.8590 85.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5389 53.89%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8919 89.19%
Skin irritation - 0.8059 80.59%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7078 70.78%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.9026 90.26%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.5502 55.02%
Acute Oral Toxicity (c) III 0.5124 51.24%
Estrogen receptor binding + 0.8136 81.36%
Androgen receptor binding + 0.7175 71.75%
Thyroid receptor binding + 0.5155 51.55%
Glucocorticoid receptor binding + 0.8173 81.73%
Aromatase binding + 0.6729 67.29%
PPAR gamma + 0.6569 65.69%
Honey bee toxicity - 0.7791 77.91%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9172 91.72%

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 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.96% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.78% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.14% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.68% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.09% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.31% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.20% 97.09%
CHEMBL4208 P20618 Proteasome component C5 89.43% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.86% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.24% 96.21%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 88.22% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.71% 99.23%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.00% 98.46%
CHEMBL299 P17252 Protein kinase C alpha 85.87% 98.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.51% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.46% 91.19%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.22% 82.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.98% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.45% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.99% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.50% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.17% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.39% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.84% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.43% 100.00%

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 162997015
LOTUS LTS0097852
wikiData Q104167721