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24-Hydroxy-7-(1-hydroxyethyl)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

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 19f03c31-1631-4c14-87b3-951fe71e1b80
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 24-hydroxy-7-(1-hydroxyethyl)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H50N6O10/c1-22-36(50)44-35(24(3)48)41(55)46(5)30(18-25-8-13-28(56-7)14-9-25)38(52)43-23(2)39(53)47(6)32-19-26-10-15-29(16-11-26)57-34-21-27(12-17-33(34)49)20-31(37(51)42-22)45(4)40(32)54/h8-17,21-24,30-32,35,48-49H,18-20H2,1-7H3,(H,42,51)(H,43,52)(H,44,50)
InChI Key SUIAJUOCDSQDQE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H50N6O10
Molecular Weight 786.90 g/mol
Exact Mass 786.35884181 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 0.90
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 24-Hydroxy-7-(1-hydroxyethyl)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6353 63.53%
Caco-2 - 0.8433 84.33%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Nucleus 0.4846 48.46%
OATP2B1 inhibitior + 0.5805 58.05%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.9215 92.15%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8818 88.18%
BSEP inhibitior + 0.9601 96.01%
P-glycoprotein inhibitior + 0.7938 79.38%
P-glycoprotein substrate + 0.9343 93.43%
CYP3A4 substrate + 0.6920 69.20%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate - 0.7750 77.50%
CYP3A4 inhibition + 0.7724 77.24%
CYP2C9 inhibition - 0.9220 92.20%
CYP2C19 inhibition - 0.9020 90.20%
CYP2D6 inhibition - 0.9174 91.74%
CYP1A2 inhibition - 0.9075 90.75%
CYP2C8 inhibition + 0.5937 59.37%
CYP inhibitory promiscuity - 0.9003 90.03%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6455 64.55%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9226 92.26%
Skin irritation - 0.8111 81.11%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6632 66.32%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5209 52.09%
skin sensitisation - 0.9147 91.47%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7382 73.82%
Acute Oral Toxicity (c) III 0.7006 70.06%
Estrogen receptor binding + 0.8115 81.15%
Androgen receptor binding + 0.7638 76.38%
Thyroid receptor binding + 0.5965 59.65%
Glucocorticoid receptor binding + 0.7126 71.26%
Aromatase binding + 0.5574 55.74%
PPAR gamma + 0.7986 79.86%
Honey bee toxicity - 0.7623 76.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8252 82.52%

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
CHEMBL2581 P07339 Cathepsin D 99.59% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.17% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.76% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.19% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.89% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.55% 99.15%
CHEMBL4208 P20618 Proteasome component C5 95.30% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.67% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.75% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.35% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.62% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.55% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.52% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.33% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.60% 86.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.36% 90.24%
CHEMBL2535 P11166 Glucose transporter 83.85% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.40% 97.25%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 83.40% 96.00%
CHEMBL1949 P62937 Cyclophilin A 83.20% 98.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.93% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.21% 97.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.95% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.83% 96.77%
CHEMBL1902 P62942 FK506-binding protein 1A 81.08% 97.05%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.16% 85.00%

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.
Rubia cordifolia

Cross-Links

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PubChem 57509497
LOTUS LTS0252802
wikiData Q105260950