Benthaminin 1

Details

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Internal ID efcbb8da-1c6c-4343-9e92-6d218b0ed2d2
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name methyl (4S,4aR,11bS)-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
SMILES (Canonical) CC1=C2CCC3C(C2=CC4=C1C=CO4)(CCCC3(C)C(=O)OC)C
SMILES (Isomeric) CC1=C2CC[C@@H]3[C@@](C2=CC4=C1C=CO4)(CCC[C@]3(C)C(=O)OC)C
InChI InChI=1S/C21H26O3/c1-13-14-6-7-18-20(2,9-5-10-21(18,3)19(22)23-4)16(14)12-17-15(13)8-11-24-17/h8,11-12,18H,5-7,9-10H2,1-4H3/t18-,20-,21+/m1/s1
InChI Key ZWGUMZQPAPPDMV-NRSPTQNISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H26O3
Molecular Weight 326.40 g/mol
Exact Mass 326.18819469 g/mol
Topological Polar Surface Area (TPSA) 39.40 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.92
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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Methyl (4S,4aR,11bS)-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate

2D Structure

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2D Structure of Benthaminin 1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 + 0.8871 88.71%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5238 52.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9139 91.39%
OATP1B3 inhibitior + 0.9555 95.55%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.5961 59.61%
P-glycoprotein substrate - 0.6906 69.06%
CYP3A4 substrate + 0.6890 68.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7675 76.75%
CYP3A4 inhibition - 0.7909 79.09%
CYP2C9 inhibition + 0.5245 52.45%
CYP2C19 inhibition + 0.5697 56.97%
CYP2D6 inhibition - 0.8871 88.71%
CYP1A2 inhibition - 0.6462 64.62%
CYP2C8 inhibition + 0.6126 61.26%
CYP inhibitory promiscuity - 0.6475 64.75%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5813 58.13%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.8165 81.65%
Skin corrosion - 0.9780 97.80%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9062 90.62%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8583 85.83%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9808 98.08%
Acute Oral Toxicity (c) III 0.5427 54.27%
Estrogen receptor binding + 0.9103 91.03%
Androgen receptor binding + 0.6470 64.70%
Thyroid receptor binding + 0.6133 61.33%
Glucocorticoid receptor binding - 0.4894 48.94%
Aromatase binding + 0.6249 62.49%
PPAR gamma + 0.7354 73.54%
Honey bee toxicity - 0.8795 87.95%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9963 99.63%

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 98.50% 91.11%
CHEMBL240 Q12809 HERG 94.97% 89.76%
CHEMBL1951 P21397 Monoamine oxidase A 94.91% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.98% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.17% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.74% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.57% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.42% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.44% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.24% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.70% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.20% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.47% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.12% 91.07%
CHEMBL5028 O14672 ADAM10 80.67% 97.50%
CHEMBL1871 P10275 Androgen Receptor 80.10% 96.43%
CHEMBL340 P08684 Cytochrome P450 3A4 80.04% 91.19%

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.
Erythranthe lutea

Cross-Links

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PubChem 16720355
LOTUS LTS0041071
wikiData Q105016405