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Bisisomahanine

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 63974c64-3b05-4f2e-a86b-b3aec983f3b8
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 10-[9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-10-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
SMILES (Canonical) CC1=CC2=C(C(=C1O)C3=C(C(=CC4=C3NC5=C4C=CC6=C5C=CC(O6)(C)CCC=C(C)C)C)O)NC7=C2C=CC8=C7C=CC(O8)(C)CCC=C(C)C
SMILES (Isomeric) CC1=CC2=C(C(=C1O)C3=C(C(=CC4=C3NC5=C4C=CC6=C5C=CC(O6)(C)CCC=C(C)C)C)O)NC7=C2C=CC8=C7C=CC(O8)(C)CCC=C(C)C
InChI InChI=1S/C46H48N2O4/c1-25(2)11-9-19-45(7)21-17-31-35(51-45)15-13-29-33-23-27(5)43(49)37(41(33)47-39(29)31)38-42-34(24-28(6)44(38)50)30-14-16-36-32(40(30)48-42)18-22-46(8,52-36)20-10-12-26(3)4/h11-18,21-24,47-50H,9-10,19-20H2,1-8H3
InChI Key VTFGIJSSZQHPNT-UHFFFAOYSA-N
Popularity 33 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

Synonyms

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Bispyrafoline D
AKOS040734279
10-[9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-10-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
832726-58-6

2D Structure

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2D Structure of Bisisomahanine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 99.55% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.79% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.31% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.72% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.56% 94.80%
CHEMBL1937 Q92769 Histone deacetylase 2 93.15% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.19% 89.00%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 91.98% 93.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.34% 86.33%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.87% 85.30%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.99% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.43% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.42% 96.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.21% 97.28%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.18% 99.17%
CHEMBL4208 P20618 Proteasome component C5 82.55% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.94% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.08% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.83% 91.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.32% 83.10%

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.
Atalantia stenocarpa

Cross-Links

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PubChem 11273983
LOTUS LTS0193555
wikiData Q105292704