PlantaeDB Logo
Login Sign-up

(1S,14R)-10,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9,11,18,20,22(33),24,26,31,34-dodecaen-21-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

Top
Internal ID 20a70797-6b05-4c2a-89c3-f6b013365574
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1S,14R)-10,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9,11,18,20,22(33),24,26,31,34-dodecaen-21-ol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC(=CC=C4)OC5=C(C=C(CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)C=C5)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=CC=C4)OC5=C(C=C(C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)C=C5)OC)OC
InChI InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(42-4)33-21-27(24)28(38)16-22-7-6-8-26(15-22)44-30-10-9-23(18-31(30)41-3)17-29-35-25(12-14-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-10,15,18-21,28-29,40H,11-14,16-17H2,1-5H3/t28-,29+/m0/s1
InChI Key VJMBRWIHQHCVNM-URLMMPGGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
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

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,14R)-10,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9,11,18,20,22(33),24,26,31,34-dodecaen-21-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8474 84.74%
Caco-2 + 0.6360 63.60%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4795 47.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9110 91.10%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9946 99.46%
P-glycoprotein inhibitior + 0.9468 94.68%
P-glycoprotein substrate + 0.6558 65.58%
CYP3A4 substrate + 0.6914 69.14%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.8481 84.81%
CYP2C9 inhibition - 0.9517 95.17%
CYP2C19 inhibition - 0.9248 92.48%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9157 91.57%
CYP2C8 inhibition + 0.6179 61.79%
CYP inhibitory promiscuity - 0.9706 97.06%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6360 63.60%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9427 94.27%
Skin irritation - 0.7831 78.31%
Skin corrosion - 0.9539 95.39%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9001 90.01%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9130 91.30%
Acute Oral Toxicity (c) III 0.7616 76.16%
Estrogen receptor binding + 0.7558 75.58%
Androgen receptor binding + 0.7272 72.72%
Thyroid receptor binding + 0.6548 65.48%
Glucocorticoid receptor binding + 0.8648 86.48%
Aromatase binding + 0.5944 59.44%
PPAR gamma + 0.5955 59.55%
Honey bee toxicity - 0.8018 80.18%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.7947 79.47%

Targets

Top

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 99.45% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 96.32% 91.00%
CHEMBL2581 P07339 Cathepsin D 95.30% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.98% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.65% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 94.29% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.20% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.22% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.41% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.26% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.88% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.15% 94.45%
CHEMBL2535 P11166 Glucose transporter 88.44% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.23% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 86.43% 91.49%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.31% 82.38%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.42% 90.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.62% 93.40%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.26% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.07% 94.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.75% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.45% 89.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.59% 99.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.06% 90.71%

Plants that contains it

Top
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.
Cyclea barbata
Stephania cephalantha
Stephania japonica var. discolor
Stephania pierrei
Stephania sutchuenensis

Cross-Links

Top
PubChem 161315820
LOTUS LTS0134923
wikiData Q105287350