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27-Methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaene-13,26-diol

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 e743626f-8ee1-479c-96e2-9a795b4740e9
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaene-13,26-diol
SMILES (Canonical) CN1CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=NCCC7=CC8=C(C=C76)OC3=C(O8)C(=C2O)OC)O
SMILES (Isomeric) CN1CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=NCCC7=CC8=C(C=C76)OC3=C(O8)C(=C2O)OC)O
InChI InChI=1S/C34H30N2O6/c1-36-12-10-22-30-25(36)14-18-3-6-21(7-4-18)40-27-15-19(5-8-26(27)37)13-24-23-17-29-28(16-20(23)9-11-35-24)42-34(32(30)41-29)33(39-2)31(22)38/h3-8,15-17,25,37-38H,9-14H2,1-2H3
InChI Key MGQBZFRSIWBOLY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H30N2O6
Molecular Weight 562.60 g/mol
Exact Mass 562.21038668 g/mol
Topological Polar Surface Area (TPSA) 93.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 6.47
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 27-Methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaene-13,26-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6866 68.66%
Caco-2 - 0.6678 66.78%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.4703 47.03%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8908 89.08%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9883 98.83%
P-glycoprotein inhibitior + 0.9233 92.33%
P-glycoprotein substrate + 0.7018 70.18%
CYP3A4 substrate + 0.7076 70.76%
CYP2C9 substrate - 0.6166 61.66%
CYP2D6 substrate + 0.4532 45.32%
CYP3A4 inhibition - 0.7971 79.71%
CYP2C9 inhibition - 0.9058 90.58%
CYP2C19 inhibition - 0.8042 80.42%
CYP2D6 inhibition - 0.8506 85.06%
CYP1A2 inhibition - 0.7799 77.99%
CYP2C8 inhibition + 0.5970 59.70%
CYP inhibitory promiscuity - 0.9754 97.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6610 66.10%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9532 95.32%
Skin irritation - 0.7503 75.03%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8298 82.98%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8654 86.54%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8535 85.35%
Acute Oral Toxicity (c) III 0.6071 60.71%
Estrogen receptor binding + 0.8637 86.37%
Androgen receptor binding + 0.7014 70.14%
Thyroid receptor binding + 0.6545 65.45%
Glucocorticoid receptor binding + 0.8039 80.39%
Aromatase binding + 0.6120 61.20%
PPAR gamma + 0.7475 74.75%
Honey bee toxicity - 0.7436 74.36%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.8646 86.46%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.52% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.43% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.48% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.14% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.71% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.89% 95.89%
CHEMBL2056 P21728 Dopamine D1 receptor 90.38% 91.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.32% 99.15%
CHEMBL217 P14416 Dopamine D2 receptor 89.48% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.81% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.28% 95.78%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.90% 82.38%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.61% 97.53%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.60% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.75% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.53% 90.71%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.23% 91.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.15% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.88% 93.99%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.89% 96.77%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.66% 95.34%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.92% 90.95%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.75% 82.67%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 82.59% 95.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.45% 99.23%
CHEMBL5747 Q92793 CREB-binding protein 82.11% 95.12%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.01% 92.94%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.92% 93.65%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.81% 99.18%
CHEMBL4208 P20618 Proteasome component C5 80.21% 90.00%

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.
Cebatha pendula

Cross-Links

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PubChem 162966090
LOTUS LTS0118567
wikiData Q105163495