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(3R)-10-[(3R)-8-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-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

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Internal ID f0a2c5cf-f9e0-45d1-9fdd-d5607108171c
Taxonomy Benzenoids > Benzene and substituted derivatives > Biphenols
IUPAC Name (3R)-10-[(3R)-8-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
SMILES (Canonical) CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=C2C=CC(=C4C5=CC(=CC6=C5NC7=C6C=C(C8=C7C=CC(O8)(C)CCC=C(C)C)C)O)O
SMILES (Isomeric) CC1=CC2=C(C3=C1O[C@](C=C3)(C)CCC=C(C)C)NC4=C2C=CC(=C4C5=CC(=CC6=C5NC7=C6C=C(C8=C7C=C[C@@](O8)(C)CCC=C(C)C)C)O)O
InChI InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-31-39-33(21-27(5)43(31)51-45)30-13-14-37(50)38(42(30)48-39)36-24-29(49)23-35-34-22-28(6)44-32(40(34)47-41(35)36)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3/t45-,46-/m1/s1
InChI Key SKXBCBCNJMSJRS-AWSIMMLFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H48N2O4
Molecular Weight 692.90 g/mol
Exact Mass 692.36140802 g/mol
Topological Polar Surface Area (TPSA) 90.50 Ų
XlogP 12.20
Atomic LogP (AlogP) 12.47
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R)-10-[(3R)-8-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9837 98.37%
Caco-2 - 0.8420 84.20%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6456 64.56%
OATP2B1 inhibitior + 0.5737 57.37%
OATP1B1 inhibitior + 0.7958 79.58%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9929 99.29%
P-glycoprotein inhibitior + 0.8491 84.91%
P-glycoprotein substrate + 0.5518 55.18%
CYP3A4 substrate + 0.6617 66.17%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.7201 72.01%
CYP3A4 inhibition + 0.6048 60.48%
CYP2C9 inhibition + 0.5341 53.41%
CYP2C19 inhibition + 0.5203 52.03%
CYP2D6 inhibition - 0.7919 79.19%
CYP1A2 inhibition + 0.6936 69.36%
CYP2C8 inhibition + 0.7903 79.03%
CYP inhibitory promiscuity + 0.9151 91.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5302 53.02%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8804 88.04%
Skin irritation - 0.7836 78.36%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8328 83.28%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7986 79.86%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7327 73.27%
Acute Oral Toxicity (c) III 0.5697 56.97%
Estrogen receptor binding + 0.8462 84.62%
Androgen receptor binding + 0.7505 75.05%
Thyroid receptor binding + 0.6814 68.14%
Glucocorticoid receptor binding + 0.7629 76.29%
Aromatase binding + 0.6551 65.51%
PPAR gamma + 0.7447 74.47%
Honey bee toxicity - 0.8216 82.16%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9408 94.08%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.61% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.41% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.21% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.22% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.18% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 94.86% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 94.63% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.23% 99.15%
CHEMBL1914 P06276 Butyrylcholinesterase 90.59% 95.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.20% 91.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.89% 97.28%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.43% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.41% 96.09%
CHEMBL242 Q92731 Estrogen receptor beta 87.25% 98.35%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.09% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.53% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 84.91% 98.59%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.38% 91.38%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.22% 96.39%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.26% 91.79%
CHEMBL4208 P20618 Proteasome component C5 83.04% 90.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.87% 83.10%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.59% 93.40%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.52% 94.80%
CHEMBL2535 P11166 Glucose transporter 80.46% 98.75%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 80.20% 95.52%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.12% 86.92%

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.
Murraya koenigii

Cross-Links

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PubChem 163194534
LOTUS LTS0264703
wikiData Q105255093