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(1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-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 faacd2bc-eb1f-4223-a06f-7fd1a3d34706
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(COC5=C(C=C6CCN(C(C6=C5O)CC7=CC(=C(C=C7)O)O3)C)OC)C=C4)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(COC5=C(C=C6CCN([C@H](C6=C5O)CC7=CC(=C(C=C7)O)O3)C)OC)C=C4)OC
InChI InChI=1S/C37H40N2O6/c1-38-13-11-25-18-32(42-3)33-20-27(25)28(38)15-22-5-7-23(8-6-22)21-44-37-34(43-4)19-26-12-14-39(2)29(35(26)36(37)41)16-24-9-10-30(40)31(17-24)45-33/h5-10,17-20,28-29,40-41H,11-16,21H2,1-4H3/t28-,29-/m0/s1
InChI Key AKLNQRORJGMFLS-VMPREFPWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H40N2O6
Molecular Weight 608.70 g/mol
Exact Mass 608.28863700 g/mol
Topological Polar Surface Area (TPSA) 83.90 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.34
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7016 70.16%
Caco-2 - 0.6106 61.06%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4787 47.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9326 93.26%
OATP1B3 inhibitior + 0.9468 94.68%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9835 98.35%
P-glycoprotein inhibitior + 0.9268 92.68%
P-glycoprotein substrate + 0.6177 61.77%
CYP3A4 substrate + 0.6780 67.80%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.9266 92.66%
CYP2C9 inhibition - 0.9358 93.58%
CYP2C19 inhibition - 0.9173 91.73%
CYP2D6 inhibition - 0.9101 91.01%
CYP1A2 inhibition - 0.8571 85.71%
CYP2C8 inhibition + 0.5736 57.36%
CYP inhibitory promiscuity - 0.9451 94.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6408 64.08%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9427 94.27%
Skin irritation - 0.7922 79.22%
Skin corrosion - 0.9537 95.37%
Ames mutagenesis + 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8871 88.71%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.7948 79.48%
skin sensitisation - 0.8821 88.21%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8459 84.59%
Acute Oral Toxicity (c) III 0.7442 74.42%
Estrogen receptor binding + 0.7412 74.12%
Androgen receptor binding + 0.7499 74.99%
Thyroid receptor binding + 0.6072 60.72%
Glucocorticoid receptor binding + 0.8669 86.69%
Aromatase binding + 0.6901 69.01%
PPAR gamma + 0.6020 60.20%
Honey bee toxicity - 0.7670 76.70%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.7309 73.09%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.77% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.69% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.11% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.55% 93.40%
CHEMBL2056 P21728 Dopamine D1 receptor 94.54% 91.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.30% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 93.24% 95.62%
CHEMBL2581 P07339 Cathepsin D 92.51% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.64% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.08% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.39% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.30% 92.94%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.99% 93.99%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.97% 82.38%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.76% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.86% 94.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.53% 90.95%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.27% 95.78%
CHEMBL1951 P21397 Monoamine oxidase A 83.72% 91.49%
CHEMBL2535 P11166 Glucose transporter 83.68% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.60% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.19% 90.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.52% 80.78%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 81.73% 82.67%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.24% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.93% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.75% 91.03%

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.
Cissampelos fasciculata

Cross-Links

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PubChem 162921603
LOTUS LTS0025637
wikiData Q104913713