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10,24-Dimethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene-9,20-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 a675b2a6-bae4-45c1-bb04-c76833a39d37
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 10,24-dimethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene-9,20-diol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(O3)C=C7)O)N(CCC6=CC(=C5O)OC)C)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(O3)C=C7)O)N(CCC6=CC(=C5O)OC)C)OC
InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-30(44-32)29(39)17-22/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3
InChI Key BSBFFVUBOUMCCS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H38N2O6
Molecular Weight 594.70 g/mol
Exact Mass 594.27298694 g/mol
Topological Polar Surface Area (TPSA) 83.90 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.56
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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BSBFFVUBOUMCCS-UHFFFAOYSA-N

2D Structure

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2D Structure of 10,24-Dimethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene-9,20-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6018 60.18%
Caco-2 - 0.5986 59.86%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4875 48.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9163 91.63%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9927 99.27%
P-glycoprotein inhibitior + 0.9234 92.34%
P-glycoprotein substrate + 0.6113 61.13%
CYP3A4 substrate + 0.6814 68.14%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.9162 91.62%
CYP2C9 inhibition - 0.9355 93.55%
CYP2C19 inhibition - 0.9119 91.19%
CYP2D6 inhibition - 0.9235 92.35%
CYP1A2 inhibition - 0.8707 87.07%
CYP2C8 inhibition + 0.6037 60.37%
CYP inhibitory promiscuity - 0.9612 96.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6348 63.48%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9448 94.48%
Skin irritation - 0.7836 78.36%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9178 91.78%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.9625 96.25%
skin sensitisation - 0.8892 88.92%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.9030 90.30%
Acute Oral Toxicity (c) III 0.6814 68.14%
Estrogen receptor binding + 0.6488 64.88%
Androgen receptor binding + 0.7112 71.12%
Thyroid receptor binding + 0.5655 56.55%
Glucocorticoid receptor binding + 0.8331 83.31%
Aromatase binding + 0.6374 63.74%
PPAR gamma + 0.5632 56.32%
Honey bee toxicity - 0.7436 74.36%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.8281 82.81%

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 99.45% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.05% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 95.18% 91.00%
CHEMBL2581 P07339 Cathepsin D 94.91% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 94.82% 95.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.13% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.89% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.49% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.40% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.03% 93.99%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.64% 82.38%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.36% 89.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.24% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.83% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.33% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.99% 89.00%
CHEMBL4208 P20618 Proteasome component C5 85.37% 90.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.12% 95.78%
CHEMBL1951 P21397 Monoamine oxidase A 84.70% 91.49%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.76% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.43% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.96% 89.50%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.66% 90.95%
CHEMBL2535 P11166 Glucose transporter 82.23% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.61% 92.62%

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.
Curcuma aromatica
Curcuma zedoaria

Cross-Links

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PubChem 626934
NPASS NPC133976