PlantaeDB Logo
Login Sign-up

1,5,7-Trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-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 04703426-4b3b-48ed-bbc1-2f5101538831
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 1,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one
SMILES (Canonical) CC1(C(CCC2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)O)C)O)C)O)C
SMILES (Isomeric) CC1(C(CCC2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)O)C)O)C)O)C
InChI InChI=1S/C27H34O7/c1-23(2)21(28)10-11-24(3)26(23,30)13-12-25(4)27(24,31)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,21,28,30-31H,10-13,15H2,1-5H3
InChI Key UAHDIKFHLMWTTE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H34O7
Molecular Weight 470.60 g/mol
Exact Mass 470.23045342 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.45
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1,5,7-Trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9346 93.46%
Caco-2 - 0.6457 64.57%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7079 70.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9255 92.55%
OATP1B3 inhibitior + 0.8376 83.76%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior + 0.9615 96.15%
P-glycoprotein inhibitior + 0.6496 64.96%
P-glycoprotein substrate - 0.6455 64.55%
CYP3A4 substrate + 0.7214 72.14%
CYP2C9 substrate - 0.6203 62.03%
CYP2D6 substrate - 0.8169 81.69%
CYP3A4 inhibition - 0.7114 71.14%
CYP2C9 inhibition - 0.8605 86.05%
CYP2C19 inhibition - 0.8662 86.62%
CYP2D6 inhibition - 0.9133 91.33%
CYP1A2 inhibition - 0.6557 65.57%
CYP2C8 inhibition + 0.5570 55.70%
CYP inhibitory promiscuity - 0.9358 93.58%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6344 63.44%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.7401 74.01%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8601 86.01%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6259 62.59%
skin sensitisation - 0.9073 90.73%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6926 69.26%
Acute Oral Toxicity (c) III 0.3245 32.45%
Estrogen receptor binding + 0.8630 86.30%
Androgen receptor binding + 0.8003 80.03%
Thyroid receptor binding + 0.7257 72.57%
Glucocorticoid receptor binding + 0.8037 80.37%
Aromatase binding + 0.8496 84.96%
PPAR gamma + 0.6683 66.83%
Honey bee toxicity - 0.8368 83.68%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9846 98.46%

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 97.63% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.85% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.59% 94.00%
CHEMBL1907 P15144 Aminopeptidase N 92.50% 93.31%
CHEMBL2581 P07339 Cathepsin D 92.42% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.15% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.42% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.26% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.79% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.05% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.70% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.58% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.62% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.89% 92.62%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.70% 85.30%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.16% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.86% 99.23%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.51% 95.53%
CHEMBL221 P23219 Cyclooxygenase-1 81.02% 90.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.80% 95.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.60% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.33% 99.15%

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.
There are no matching plants.

Cross-Links

Top
PubChem 162856238
LOTUS LTS0023517
wikiData Q105268753