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Thamnosin

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 3e357d42-4cea-45f7-bc84-3e78c8aafbbd
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name 7-methoxy-6-[(E)-2-[2-(7-methoxy-2-oxochromen-6-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]chromen-2-one
SMILES (Canonical) CC1=CC(C(CC1)(C)C=CC2=C(C=C3C(=C2)C=CC(=O)O3)OC)C4=C(C=C5C(=C4)C=CC(=O)O5)OC
SMILES (Isomeric) CC1=CC(C(CC1)(C)/C=C/C2=C(C=C3C(=C2)C=CC(=O)O3)OC)C4=C(C=C5C(=C4)C=CC(=O)O5)OC
InChI InChI=1S/C30H28O6/c1-18-9-11-30(2,12-10-21-14-19-5-7-28(31)35-25(19)16-24(21)33-3)23(13-18)22-15-20-6-8-29(32)36-26(20)17-27(22)34-4/h5-8,10,12-17,23H,9,11H2,1-4H3/b12-10+
InChI Key SWGAQLQAABDHGT-ZRDIBKRKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H28O6
Molecular Weight 484.50 g/mol
Exact Mass 484.18858861 g/mol
Topological Polar Surface Area (TPSA) 71.10 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.46
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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Cyclobisuberodiene
7-methoxy-6-[(E)-2-[2-(7-methoxy-2-oxochromen-6-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]chromen-2-one
18458-66-7
7-Methoxy-6-[2-[2-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-1,4-dimethyl-3-cyclohexen-1-yl]vinyl]-2H-1-
2H-1-Benzopyran-2-one, 7-methoxy-6-[2-[2-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-1,4-dimethyl-3-cyclohexen-1-yl]ethenyl]-
Coumarin, 6,6'-[(1,4-dimethyl-3-cyclohexen-1,2-ylene)vinylene]bis[7-methoxy-, (E)-
CHEBI:178188
SWGAQLQAABDHGT-ZRDIBKRKSA-N
Coumarin, 6,6'-[(1,4-dimethyl-3-cyclohexen-1,2-ylene)vinylene]bis*7-methoxy-, (E)-
7-Methoxy-6-(6-[(E)-2-(7-methoxy-2-oxo-2H-chromen-6-yl)ethenyl]-3,6-dimethyl-2-cyclohexen-1-yl)-2H-chromen-2-one #
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Thamnosin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9905 99.05%
Caco-2 - 0.6081 60.81%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7434 74.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8592 85.92%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9791 97.91%
P-glycoprotein inhibitior + 0.9528 95.28%
P-glycoprotein substrate - 0.6899 68.99%
CYP3A4 substrate + 0.6515 65.15%
CYP2C9 substrate - 0.8015 80.15%
CYP2D6 substrate - 0.8242 82.42%
CYP3A4 inhibition + 0.5194 51.94%
CYP2C9 inhibition - 0.7556 75.56%
CYP2C19 inhibition - 0.6371 63.71%
CYP2D6 inhibition - 0.9196 91.96%
CYP1A2 inhibition - 0.5228 52.28%
CYP2C8 inhibition + 0.5622 56.22%
CYP inhibitory promiscuity + 0.5541 55.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5164 51.64%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9196 91.96%
Skin irritation - 0.7462 74.62%
Skin corrosion - 0.9423 94.23%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9287 92.87%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.5445 54.45%
skin sensitisation - 0.8457 84.57%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.7244 72.44%
Acute Oral Toxicity (c) III 0.4652 46.52%
Estrogen receptor binding + 0.8081 80.81%
Androgen receptor binding + 0.7998 79.98%
Thyroid receptor binding + 0.6949 69.49%
Glucocorticoid receptor binding + 0.8706 87.06%
Aromatase binding + 0.6189 61.89%
PPAR gamma + 0.7463 74.63%
Honey bee toxicity - 0.7295 72.95%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9960 99.60%

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 97.99% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.60% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 93.96% 94.75%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 92.85% 85.30%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.51% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.34% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.51% 94.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 85.92% 85.49%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 84.53% 98.00%
CHEMBL2581 P07339 Cathepsin D 83.30% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.21% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.13% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.79% 92.94%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.61% 89.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.43% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.79% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.78% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.70% 100.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.55% 94.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.47% 95.89%

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.
Citrus maxima
Thamnosma montana

Cross-Links

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PubChem 5377043
LOTUS LTS0141363
wikiData Q105262639