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Lespeflorin H2

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 21b01f7c-0959-45e8-92d3-22457064a385
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
IUPAC Name 7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),5(10),6,8,13,15,19-octaen-20-ol
SMILES (Canonical) CC1(C=CC2=C3C(=CC(=C2O1)O)C4=C(O3)C5=C(C=C(C=C5)OC)OC4)C
SMILES (Isomeric) CC1(C=CC2=C3C(=CC(=C2O1)O)C4=C(O3)C5=C(C=C(C=C5)OC)OC4)C
InChI InChI=1S/C21H18O5/c1-21(2)7-6-13-19-14(9-16(22)20(13)26-21)15-10-24-17-8-11(23-3)4-5-12(17)18(15)25-19/h4-9,22H,10H2,1-3H3
InChI Key AMXXXMGWYLGBLR-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H18O5
Molecular Weight 350.40 g/mol
Exact Mass 350.11542367 g/mol
Topological Polar Surface Area (TPSA) 61.10 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.89
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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CHEBI:66570
10-methoxy-3,3-dimethyl-3H,7H-furo[3,2-c:5,4-f']dichromen-5-ol
CHEMBL550432
DTXSID301133445
Q27135184
10-Methoxy-3,3-dimethyl-3H,7H-pyrano[2',3':6,7]benzofuro[3,2-c][1]benzopyran-5-ol
1108717-80-1
7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),5(10),6,8,13,15,19-octaen-20-ol

2D Structure

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2D Structure of Lespeflorin H2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9842 98.42%
Caco-2 + 0.6800 68.00%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7648 76.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9233 92.33%
OATP1B3 inhibitior + 0.9595 95.95%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8096 80.96%
P-glycoprotein inhibitior + 0.7544 75.44%
P-glycoprotein substrate + 0.6070 60.70%
CYP3A4 substrate + 0.6522 65.22%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.7174 71.74%
CYP3A4 inhibition + 0.7138 71.38%
CYP2C9 inhibition - 0.5446 54.46%
CYP2C19 inhibition + 0.8228 82.28%
CYP2D6 inhibition + 0.6315 63.15%
CYP1A2 inhibition + 0.7560 75.60%
CYP2C8 inhibition + 0.5487 54.87%
CYP inhibitory promiscuity + 0.7487 74.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4328 43.28%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.7223 72.23%
Skin irritation - 0.8103 81.03%
Skin corrosion - 0.9644 96.44%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4329 43.29%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.5064 50.64%
skin sensitisation - 0.6860 68.60%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.5965 59.65%
Acute Oral Toxicity (c) II 0.4551 45.51%
Estrogen receptor binding + 0.9002 90.02%
Androgen receptor binding + 0.8054 80.54%
Thyroid receptor binding + 0.7404 74.04%
Glucocorticoid receptor binding + 0.8500 85.00%
Aromatase binding + 0.7415 74.15%
PPAR gamma + 0.8544 85.44%
Honey bee toxicity - 0.7387 73.87%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8980 89.80%

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 99.86% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.40% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.95% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.87% 94.45%
CHEMBL4208 P20618 Proteasome component C5 92.15% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.65% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.23% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.15% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.80% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.74% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.64% 95.56%
CHEMBL2535 P11166 Glucose transporter 90.41% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 90.10% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.98% 96.09%
CHEMBL242 Q92731 Estrogen receptor beta 88.00% 98.35%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.53% 85.30%
CHEMBL1907 P15144 Aminopeptidase N 87.39% 93.31%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.90% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.61% 96.77%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.39% 90.24%
CHEMBL2581 P07339 Cathepsin D 86.33% 98.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.76% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.58% 100.00%
CHEMBL3438 Q05513 Protein kinase C zeta 82.84% 88.48%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.85% 99.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.68% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.25% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.08% 99.23%

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.
Lespedeza floribunda

Cross-Links

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PubChem 25227612
NPASS NPC310794
ChEMBL CHEMBL550432
LOTUS LTS0215107
wikiData Q27135184