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15,16,33,33-Tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9,28-triol

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 8a56b24c-ae24-4bf2-acd5-a75f917a7eae
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9,28-triol
SMILES (Canonical) CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C7C5OC(C8CC9C8(C1=C(CC9=C)C=CC(=C71)N6)O)(C)C)C)O)C)O
SMILES (Isomeric) CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C7C5OC(C8CC9C8(C1=C(CC9=C)C=CC(=C71)N6)O)(C)C)C)O)C)O
InChI InChI=1S/C37H45NO6/c1-16(2)28-27(39)31-37(44-31)23(42-28)11-12-33(6)34(7)19(10-13-35(33,37)40)29-25-24-21(38-30(25)34)9-8-18-14-17(3)20-15-22(32(4,5)43-29)36(20,41)26(18)24/h8-9,19-20,22-23,27-29,31,38-41H,1,3,10-15H2,2,4-7H3
InChI Key LTCFBVUSILPMGG-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H45NO6
Molecular Weight 599.80 g/mol
Exact Mass 599.32468816 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 5.01
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15,16,33,33-Tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9,28-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9784 97.84%
Caco-2 - 0.8120 81.20%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4143 41.43%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior + 0.8420 84.20%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.8709 87.09%
P-glycoprotein inhibitior + 0.6994 69.94%
P-glycoprotein substrate + 0.7408 74.08%
CYP3A4 substrate + 0.7287 72.87%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.7511 75.11%
CYP3A4 inhibition - 0.7655 76.55%
CYP2C9 inhibition - 0.7803 78.03%
CYP2C19 inhibition - 0.7273 72.73%
CYP2D6 inhibition - 0.8961 89.61%
CYP1A2 inhibition + 0.6284 62.84%
CYP2C8 inhibition + 0.7790 77.90%
CYP inhibitory promiscuity - 0.7197 71.97%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5265 52.65%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.7317 73.17%
Skin corrosion - 0.9169 91.69%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5997 59.97%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.7946 79.46%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6465 64.65%
Acute Oral Toxicity (c) III 0.5313 53.13%
Estrogen receptor binding + 0.7474 74.74%
Androgen receptor binding + 0.7798 77.98%
Thyroid receptor binding + 0.5265 52.65%
Glucocorticoid receptor binding + 0.7037 70.37%
Aromatase binding + 0.7158 71.58%
PPAR gamma + 0.6705 67.05%
Honey bee toxicity - 0.7074 70.74%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9836 98.36%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.35% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.10% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.86% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.75% 94.45%
CHEMBL233 P35372 Mu opioid receptor 96.70% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.49% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.84% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.81% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.49% 94.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.07% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.41% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.17% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.82% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.18% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.89% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.57% 82.69%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.33% 94.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.76% 94.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.69% 88.56%
CHEMBL2581 P07339 Cathepsin D 82.64% 98.95%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.62% 97.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.40% 96.39%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.35% 94.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.23% 97.31%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.11% 91.03%
CHEMBL220 P22303 Acetylcholinesterase 81.99% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 81.63% 95.93%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.14% 93.99%
CHEMBL4208 P20618 Proteasome component C5 80.79% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.42% 97.14%

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.
There are no matching plants.

Cross-Links

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PubChem 73153964
LOTUS LTS0272464
wikiData Q104171295