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(10S,23S)-18,28,36-trimethoxy-9,24-dimethyl-2,16-dioxa-9,24-diazaheptacyclo[21.6.2.23,6.212,15.117,21.05,10.027,31]hexatriaconta-1(29),3(36),4,6(35),12(34),13,15(33),17,19,21(32),27,30-dodecaen-29-ol

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 cb153429-f160-4211-9344-f177de57ae26
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (10S,23S)-18,28,36-trimethoxy-9,24-dimethyl-2,16-dioxa-9,24-diazaheptacyclo[21.6.2.23,6.212,15.117,21.05,10.027,31]hexatriaconta-1(29),3(36),4,6(35),12(34),13,15(33),17,19,21(32),27,30-dodecaen-29-ol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC)O)O3)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)OC)O)O3)OC)OC
InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)16-22-6-9-25(10-7-22)44-33-18-23(8-11-31(33)41-3)17-30-28-21-35(45-34)36(40)37(43-5)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1
InChI Key ZRMWSCPMGTWKPO-KYJUHHDHSA-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) 72.90 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.86
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10S,23S)-18,28,36-trimethoxy-9,24-dimethyl-2,16-dioxa-9,24-diazaheptacyclo[21.6.2.23,6.212,15.117,21.05,10.027,31]hexatriaconta-1(29),3(36),4,6(35),12(34),13,15(33),17,19,21(32),27,30-dodecaen-29-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7126 71.26%
Caco-2 + 0.5682 56.82%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.3997 39.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9279 92.79%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9960 99.60%
P-glycoprotein inhibitior + 0.9352 93.52%
P-glycoprotein substrate + 0.6475 64.75%
CYP3A4 substrate + 0.6803 68.03%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.8517 85.17%
CYP2C9 inhibition - 0.9504 95.04%
CYP2C19 inhibition - 0.9309 93.09%
CYP2D6 inhibition - 0.9358 93.58%
CYP1A2 inhibition - 0.8706 87.06%
CYP2C8 inhibition + 0.6111 61.11%
CYP inhibitory promiscuity - 0.9613 96.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6619 66.19%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9443 94.43%
Skin irritation - 0.7839 78.39%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.5737 57.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8990 89.90%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8906 89.06%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8177 81.77%
Acute Oral Toxicity (c) III 0.6671 66.71%
Estrogen receptor binding + 0.7413 74.13%
Androgen receptor binding + 0.7084 70.84%
Thyroid receptor binding + 0.6488 64.88%
Glucocorticoid receptor binding + 0.8723 87.23%
Aromatase binding + 0.6132 61.32%
PPAR gamma + 0.6521 65.21%
Honey bee toxicity - 0.8061 80.61%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.8413 84.13%

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 99.33% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 94.58% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 94.05% 95.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.51% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.84% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.09% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.87% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.62% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.83% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.16% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.16% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.84% 85.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.24% 82.38%
CHEMBL2535 P11166 Glucose transporter 87.66% 98.75%
CHEMBL5747 Q92793 CREB-binding protein 87.28% 95.12%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.34% 95.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.56% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.28% 89.50%
CHEMBL4302 P08183 P-glycoprotein 1 84.12% 92.98%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.18% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.72% 92.62%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.56% 90.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.98% 90.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.69% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.46% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.06% 94.00%

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.
Sinomenium acutum
Stephania tetrandra

Cross-Links

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PubChem 74787556
NPASS NPC65055