PlantaeDB Logo
Login Sign-up

1,9,17,19-Tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one

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

Top
Internal ID 6967709f-42f2-4e2c-9dc7-052b61757977
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one
SMILES (Canonical) C1CC2=C(C3=C(C=C2O)OC4(C3(C(=O)C5=C(C=C(C=C5O4)O)O)O)C6=CC=C(C=C6)O)OC1C7=CC=C(C=C7)O
SMILES (Isomeric) C1CC2=C(C3=C(C=C2O)OC4(C3(C(=O)C5=C(C=C(C=C5O4)O)O)O)C6=CC=C(C=C6)O)OC1C7=CC=C(C=C7)O
InChI InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)38-22)29(37)28(36)25-21(35)11-18(33)12-23(25)39-30(29,40-24)15-3-7-17(32)8-4-15/h1-8,11-13,22,31-35,37H,9-10H2
InChI Key KVPJDVHJFGPPAB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H22O10
Molecular Weight 542.50 g/mol
Exact Mass 542.12129689 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1,9,17,19-Tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8743 87.43%
Caco-2 - 0.8832 88.32%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8221 82.21%
OATP2B1 inhibitior - 0.5689 56.89%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior - 0.2239 22.39%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7858 78.58%
BSEP inhibitior + 0.8644 86.44%
P-glycoprotein inhibitior + 0.7482 74.82%
P-glycoprotein substrate - 0.6470 64.70%
CYP3A4 substrate + 0.6518 65.18%
CYP2C9 substrate - 0.8163 81.63%
CYP2D6 substrate - 0.7976 79.76%
CYP3A4 inhibition - 0.6042 60.42%
CYP2C9 inhibition + 0.5546 55.46%
CYP2C19 inhibition - 0.6461 64.61%
CYP2D6 inhibition - 0.8817 88.17%
CYP1A2 inhibition - 0.8075 80.75%
CYP2C8 inhibition + 0.7649 76.49%
CYP inhibitory promiscuity - 0.8123 81.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4262 42.62%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.7532 75.32%
Skin irritation - 0.6801 68.01%
Skin corrosion - 0.9145 91.45%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6897 68.97%
Micronuclear + 0.5859 58.59%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8406 84.06%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.6600 66.00%
Acute Oral Toxicity (c) III 0.3241 32.41%
Estrogen receptor binding + 0.8202 82.02%
Androgen receptor binding + 0.8063 80.63%
Thyroid receptor binding + 0.5941 59.41%
Glucocorticoid receptor binding + 0.7334 73.34%
Aromatase binding + 0.6463 64.63%
PPAR gamma + 0.6821 68.21%
Honey bee toxicity - 0.8257 82.57%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8422 84.22%

Targets

Top

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 99.32% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.96% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.58% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.64% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.64% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.29% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.47% 89.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.04% 85.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.00% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.55% 99.23%
CHEMBL1929 P47989 Xanthine dehydrogenase 86.49% 96.12%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.19% 95.78%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.52% 85.00%
CHEMBL3194 P02766 Transthyretin 85.24% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.13% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.09% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.46% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 83.64% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.64% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.53% 96.38%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 83.13% 82.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.09% 92.94%
CHEMBL238 Q01959 Dopamine transporter 82.77% 95.88%
CHEMBL217 P14416 Dopamine D2 receptor 82.39% 95.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.31% 93.04%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.20% 90.93%
CHEMBL2535 P11166 Glucose transporter 81.20% 98.75%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.48% 89.67%
CHEMBL340 P08684 Cytochrome P450 3A4 80.20% 91.19%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.06% 92.50%

Plants that contains it

Top
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.
Daphne odora

Cross-Links

Top
PubChem 74078684
LOTUS LTS0238442
wikiData Q105146646