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Dehatrine

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 b2900a4e-fad4-45ff-b46d-8f683333f470
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (14R)-9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-tridecaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H38N2O6/c1-39-15-13-25-20-34(42-4)36(43-5)37-35(25)29(39)17-23-8-11-30(40-2)32(18-23)44-26-9-6-22(7-10-26)16-28-27-21-33(45-37)31(41-3)19-24(27)12-14-38-28/h6-11,18-21,29H,12-17H2,1-5H3/t29-/m1/s1
InChI Key LPFIPRSEXCVWTR-GDLZYMKVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C37H38N2O6
Molecular Weight 606.70 g/mol
Exact Mass 606.27298694 g/mol
Topological Polar Surface Area (TPSA) 71.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.98
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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19634-27-6
16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinoline, 3,5,16a,17,18,19-hexahydro-12,21,22,26-tetramethoxy-17-methyl-, (R)-
(14R)-9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-tridecaene
(14R)-9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.18,12.114,18.027,31.022,33)hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-tridecaene
RefChem:131438
6,6',7,12-tetramethoxy-2-methyl-1',2'-didehydroberbaman
orb1739446
DTXSID20941401

2D Structure

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2D Structure of Dehatrine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8743 87.43%
Caco-2 + 0.5862 58.62%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4750 47.50%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.9121 91.21%
OATP1B3 inhibitior + 0.9423 94.23%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9958 99.58%
P-glycoprotein inhibitior + 0.9675 96.75%
P-glycoprotein substrate + 0.7053 70.53%
CYP3A4 substrate + 0.7091 70.91%
CYP2C9 substrate - 0.6189 61.89%
CYP2D6 substrate + 0.4842 48.42%
CYP3A4 inhibition - 0.6462 64.62%
CYP2C9 inhibition - 0.9234 92.34%
CYP2C19 inhibition - 0.8933 89.33%
CYP2D6 inhibition - 0.8767 87.67%
CYP1A2 inhibition - 0.8980 89.80%
CYP2C8 inhibition + 0.5800 58.00%
CYP inhibitory promiscuity - 0.9644 96.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6230 62.30%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9564 95.64%
Skin irritation - 0.7707 77.07%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9627 96.27%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.7466 74.66%
skin sensitisation - 0.8747 87.47%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7977 79.77%
Acute Oral Toxicity (c) III 0.7252 72.52%
Estrogen receptor binding + 0.7776 77.76%
Androgen receptor binding + 0.6898 68.98%
Thyroid receptor binding + 0.7433 74.33%
Glucocorticoid receptor binding + 0.8667 86.67%
Aromatase binding + 0.6138 61.38%
PPAR gamma + 0.6301 63.01%
Honey bee toxicity - 0.7583 75.83%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.7600 76.00%
Fish aquatic toxicity + 0.8561 85.61%

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 99.58% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 96.30% 92.98%
CHEMBL5747 Q92793 CREB-binding protein 95.43% 95.12%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 93.36% 95.78%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.41% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.77% 95.89%
CHEMBL2581 P07339 Cathepsin D 91.36% 98.95%
CHEMBL2056 P21728 Dopamine D1 receptor 90.21% 91.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.41% 96.77%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.48% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.38% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 87.99% 91.49%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 87.99% 90.95%
CHEMBL261 P00915 Carbonic anhydrase I 87.85% 96.76%
CHEMBL217 P14416 Dopamine D2 receptor 87.84% 95.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.69% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.52% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.38% 93.99%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.93% 97.31%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.16% 97.47%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 85.56% 95.53%
CHEMBL2535 P11166 Glucose transporter 85.20% 98.75%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.13% 82.67%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 84.51% 96.86%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.23% 97.53%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.06% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.95% 99.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.73% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.46% 89.62%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.39% 91.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.93% 86.33%
CHEMBL2094108 P49354 Protein farnesyltransferase 80.04% 97.92%

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.
Beilschmiedia madang
Dehaasia incrassata

Cross-Links

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PubChem 192961
LOTUS LTS0182823
wikiData Q82918224