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(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-26-nitro-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 d7f02e53-921d-409f-ab27-97858a7ac43b
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-26-nitro-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/C41H49N7O11/c1-22-36(49)43-23(2)39(52)45(4)31(17-25-9-13-28(57-7)14-10-25)37(50)44-24(3)40(53)47(6)33-18-26-11-15-29(16-12-26)59-35-20-27(30(48(55)56)21-34(35)58-8)19-32(38(51)42-22)46(5)41(33)54/h9-16,20-24,31-33H,17-19H2,1-8H3,(H,42,51)(H,43,49)(H,44,50)/t22-,23+,24+,31+,32+,33+/m1/s1
InChI Key UIOVMVMPINDBGQ-KAFNCUNNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H49N7O11
Molecular Weight 815.90 g/mol
Exact Mass 815.34900540 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 1.75
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-26-nitro-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 + 0.7155 71.55%
Caco-2 - 0.8496 84.96%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Nucleus 0.5194 51.94%
OATP2B1 inhibitior + 0.7162 71.62%
OATP1B1 inhibitior + 0.8381 83.81%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9373 93.73%
P-glycoprotein inhibitior + 0.7973 79.73%
P-glycoprotein substrate + 0.8507 85.07%
CYP3A4 substrate + 0.7214 72.14%
CYP2C9 substrate - 0.7948 79.48%
CYP2D6 substrate - 0.8702 87.02%
CYP3A4 inhibition + 0.7999 79.99%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.5504 55.04%
CYP2D6 inhibition - 0.8777 87.77%
CYP1A2 inhibition - 0.8183 81.83%
CYP2C8 inhibition + 0.6800 68.00%
CYP inhibitory promiscuity - 0.5549 55.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6200 62.00%
Carcinogenicity (trinary) Non-required 0.4867 48.67%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.8051 80.51%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis + 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6547 65.47%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.8807 88.07%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6276 62.76%
Acute Oral Toxicity (c) III 0.6323 63.23%
Estrogen receptor binding + 0.8247 82.47%
Androgen receptor binding + 0.7470 74.70%
Thyroid receptor binding + 0.6275 62.75%
Glucocorticoid receptor binding + 0.7111 71.11%
Aromatase binding + 0.6033 60.33%
PPAR gamma + 0.7794 77.94%
Honey bee toxicity - 0.7078 70.78%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9608 96.08%

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 99.21% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.81% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.15% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.87% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.27% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 95.20% 97.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.82% 99.17%
CHEMBL4208 P20618 Proteasome component C5 93.50% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.12% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.57% 93.40%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.00% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.71% 95.89%
CHEMBL2535 P11166 Glucose transporter 88.70% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.69% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.70% 94.00%
CHEMBL5747 Q92793 CREB-binding protein 87.53% 95.12%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.04% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.98% 97.09%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 86.59% 95.53%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.16% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.62% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 83.15% 98.59%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.04% 96.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 82.82% 93.81%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 82.52% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.27% 91.07%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.93% 93.99%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.48% 97.33%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.23% 90.95%

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 44455291
LOTUS LTS0187498
wikiData Q105273519