Corylidin

Details

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Internal ID dcb3f495-8363-44ec-9c74-1a645f744da3
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Coumestans
IUPAC Name 6,18,19-trihydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,13,15(20)-heptaen-11-one
SMILES (Canonical) CC1(C(C(C2=C(O1)C=C3C(=C2)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)O)O)C
SMILES (Isomeric) CC1(C(C(C2=C(O1)C=C3C(=C2)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)O)O)C
InChI InChI=1S/C20H16O7/c1-20(2)18(23)16(22)10-6-11-13(7-14(10)27-20)26-19(24)15-9-4-3-8(21)5-12(9)25-17(11)15/h3-7,16,18,21-23H,1-2H3
InChI Key QYJUEWQOEZPDIA-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H16O7
Molecular Weight 368.30 g/mol
Exact Mass 368.08960285 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.96
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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CHEBI:185720
LMPK12090015
6,18,19-trihydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,13,15(20)-heptaen-11-one

2D Structure

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2D Structure of Corylidin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9417 94.17%
Caco-2 - 0.6793 67.93%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8097 80.97%
OATP2B1 inhibitior + 0.5619 56.19%
OATP1B1 inhibitior + 0.8400 84.00%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7532 75.32%
P-glycoprotein inhibitior - 0.5440 54.40%
P-glycoprotein substrate + 0.5062 50.62%
CYP3A4 substrate + 0.6030 60.30%
CYP2C9 substrate - 0.6297 62.97%
CYP2D6 substrate - 0.8290 82.90%
CYP3A4 inhibition - 0.6759 67.59%
CYP2C9 inhibition - 0.6496 64.96%
CYP2C19 inhibition - 0.6465 64.65%
CYP2D6 inhibition - 0.8382 83.82%
CYP1A2 inhibition - 0.6073 60.73%
CYP2C8 inhibition + 0.6163 61.63%
CYP inhibitory promiscuity - 0.7592 75.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4891 48.91%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8549 85.49%
Skin irritation - 0.6576 65.76%
Skin corrosion - 0.9131 91.31%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7404 74.04%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6947 69.47%
skin sensitisation - 0.7654 76.54%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.5862 58.62%
Acute Oral Toxicity (c) III 0.5458 54.58%
Estrogen receptor binding + 0.8255 82.55%
Androgen receptor binding + 0.7542 75.42%
Thyroid receptor binding + 0.6650 66.50%
Glucocorticoid receptor binding + 0.7979 79.79%
Aromatase binding + 0.7440 74.40%
PPAR gamma + 0.8369 83.69%
Honey bee toxicity - 0.7597 75.97%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9740 97.40%

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 99.44% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.71% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.54% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.68% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.85% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.47% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.32% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 86.83% 94.73%
CHEMBL240 Q12809 HERG 86.55% 89.76%

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.
Corydalis turtschaninovii
Corydalis yanhusuo
Cullen corylifolium

Cross-Links

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PubChem 5316096
NPASS NPC69999
LOTUS LTS0250633
wikiData Q105230208