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(1S,8R,9S,17R)-8,17-dihydroxy-12-methoxy-15-[2-(6-methoxy-4-oxochromen-3-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),4,11,13,15-pentaen-3-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

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Internal ID 4c48fd86-e249-45a7-a112-7cd116f6126b
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
IUPAC Name (1S,8R,9S,17R)-8,17-dihydroxy-12-methoxy-15-[2-(6-methoxy-4-oxochromen-3-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),4,11,13,15-pentaen-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H34O10/c1-42-22-10-4-19(5-11-22)6-12-24-17-26(38)30-31-29-20(7-8-21-18-45-27-15-13-23(43-2)16-25(27)32(21)39)9-14-28(44-3)35(29)47-37(33(31)40)34(41)36(30)46-24/h4-5,9-11,13-18,31,33-34,37,40-41H,6-8,12H2,1-3H3/t31-,33+,34-,37-/m0/s1
InChI Key ZTVQXPPRAXLXEC-NIILKMHMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C37H34O10
Molecular Weight 638.70 g/mol
Exact Mass 638.21519728 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.64
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,8R,9S,17R)-8,17-dihydroxy-12-methoxy-15-[2-(6-methoxy-4-oxochromen-3-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),4,11,13,15-pentaen-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7466 74.66%
Caco-2 - 0.8521 85.21%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6775 67.75%
OATP2B1 inhibitior + 0.7130 71.30%
OATP1B1 inhibitior + 0.8805 88.05%
OATP1B3 inhibitior + 0.8578 85.78%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9592 95.92%
P-glycoprotein inhibitior + 0.8732 87.32%
P-glycoprotein substrate + 0.7343 73.43%
CYP3A4 substrate + 0.6841 68.41%
CYP2C9 substrate - 0.6104 61.04%
CYP2D6 substrate - 0.7520 75.20%
CYP3A4 inhibition - 0.7653 76.53%
CYP2C9 inhibition - 0.8295 82.95%
CYP2C19 inhibition - 0.8015 80.15%
CYP2D6 inhibition - 0.7991 79.91%
CYP1A2 inhibition - 0.5274 52.74%
CYP2C8 inhibition + 0.7834 78.34%
CYP inhibitory promiscuity - 0.6455 64.55%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6670 66.70%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9324 93.24%
Skin irritation - 0.8105 81.05%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7609 76.09%
Micronuclear + 0.5018 50.18%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8923 89.23%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8451 84.51%
Acute Oral Toxicity (c) III 0.6535 65.35%
Estrogen receptor binding + 0.8360 83.60%
Androgen receptor binding + 0.8482 84.82%
Thyroid receptor binding + 0.5414 54.14%
Glucocorticoid receptor binding + 0.7590 75.90%
Aromatase binding - 0.5188 51.88%
PPAR gamma + 0.7356 73.56%
Honey bee toxicity - 0.6384 63.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5649 56.49%
Fish aquatic toxicity - 0.3639 36.39%

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
CHEMBL240 Q12809 HERG 99.12% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.04% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.33% 94.00%
CHEMBL2535 P11166 Glucose transporter 94.18% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 94.16% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.82% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.32% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.85% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.37% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.29% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.29% 95.89%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 87.91% 87.50%
CHEMBL1255126 O15151 Protein Mdm4 85.58% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.48% 95.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.24% 93.99%
CHEMBL2581 P07339 Cathepsin D 84.45% 98.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.12% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.97% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.24% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.39% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.24% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.76% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.04% 90.71%

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.
There are no matching plants.

Cross-Links

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PubChem 162975975
LOTUS LTS0259497
wikiData Q105383267