PlantaeDB Logo
Login Sign-up

(10S,23R)-18,28,29,36-tetramethoxy-9-methyl-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-dodecaene

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 29bf5e1d-1077-4ce1-898f-c862f3e7a708
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (10S,23R)-18,28,29,36-tetramethoxy-9-methyl-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-dodecaene
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6)OC)OC)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(=C7CCN6)OC)OC)O3)OC)OC
InChI InChI=1S/C37H40N2O6/c1-39-15-13-24-19-32(41-3)34-20-27(24)30(39)17-22-6-9-25(10-7-22)44-33-18-23(8-11-31(33)40-2)16-29-28-21-35(45-34)37(43-5)36(42-4)26(28)12-14-38-29/h6-11,18-21,29-30,38H,12-17H2,1-5H3/t29-,30+/m1/s1
InChI Key JCFIAYCIDFJIRS-IHLOFXLRSA-N
Popularity 4 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) 70.70 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.82
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (10S,23R)-18,28,29,36-tetramethoxy-9-methyl-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-dodecaene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9071 90.71%
Caco-2 + 0.5860 58.60%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Lysosomes 0.8499 84.99%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.9290 92.90%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9538 95.38%
P-glycoprotein substrate + 0.7346 73.46%
CYP3A4 substrate + 0.6810 68.10%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate + 0.7536 75.36%
CYP3A4 inhibition - 0.8506 85.06%
CYP2C9 inhibition - 0.9501 95.01%
CYP2C19 inhibition - 0.9508 95.08%
CYP2D6 inhibition - 0.9656 96.56%
CYP1A2 inhibition - 0.9037 90.37%
CYP2C8 inhibition + 0.5791 57.91%
CYP inhibitory promiscuity - 0.9766 97.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6676 66.76%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9546 95.46%
Skin irritation - 0.7643 76.43%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9778 97.78%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.8838 88.38%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6628 66.28%
Acute Oral Toxicity (c) III 0.5325 53.25%
Estrogen receptor binding + 0.7433 74.33%
Androgen receptor binding + 0.7155 71.55%
Thyroid receptor binding + 0.6833 68.33%
Glucocorticoid receptor binding + 0.8724 87.24%
Aromatase binding + 0.5939 59.39%
PPAR gamma + 0.6464 64.64%
Honey bee toxicity - 0.7149 71.49%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.7509 75.09%

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 99.27% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.88% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.43% 93.99%
CHEMBL2056 P21728 Dopamine D1 receptor 93.47% 91.00%
CHEMBL2581 P07339 Cathepsin D 92.57% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.39% 93.40%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.35% 97.25%
CHEMBL4302 P08183 P-glycoprotein 1 90.33% 92.98%
CHEMBL217 P14416 Dopamine D2 receptor 88.80% 95.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.29% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.82% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.75% 89.50%
CHEMBL2535 P11166 Glucose transporter 87.28% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.09% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.70% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.69% 85.14%
CHEMBL5747 Q92793 CREB-binding protein 86.34% 95.12%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.19% 94.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.18% 90.95%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.73% 97.31%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.72% 96.77%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.44% 95.78%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.53% 94.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.31% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.69% 89.00%
CHEMBL4208 P20618 Proteasome component C5 81.60% 90.00%

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.
Stephania cephalantha
Stephania pierrei

Cross-Links

Top
PubChem 163104527
LOTUS LTS0249125
wikiData Q105124769