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cortistatin C

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 8247414f-7fc3-453b-869a-f95ca99d85c8
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives
IUPAC Name (1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one
SMILES (Canonical) CC12CC=C3C=C4C(C(C(CC45CCC3(C1CC(=O)C2C6=CC7=C(C=C6)C=CN=C7)O5)N(C)C)O)O
SMILES (Isomeric) C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC(=O)[C@@H]2C6=CC7=C(C=C6)C=CN=C7)O5)N(C)C)O)O
InChI InChI=1S/C30H34N2O4/c1-28-8-6-20-13-21-26(34)27(35)22(32(2)3)15-29(21)9-10-30(20,36-29)24(28)14-23(33)25(28)18-5-4-17-7-11-31-16-19(17)12-18/h4-7,11-13,16,22,24-27,34-35H,8-10,14-15H2,1-3H3/t22-,24+,25-,26+,27+,28-,29+,30+/m0/s1
InChI Key WMKCSKJMIPEVOG-HIGLSOHYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H34N2O4
Molecular Weight 486.60 g/mol
Exact Mass 486.25185757 g/mol
Topological Polar Surface Area (TPSA) 82.90 Ų
XlogP 1.40
Atomic LogP (AlogP) 3.53
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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Cortistatine C
UNII-A48E22RZUO
(-)-cortistatin C
A48E22RZUO
882976-97-8
10a,12a-Epoxybenzo(4,5)cyclohept(1,2-E)inden-2(3H)-one, 9-(dimethylamino)-1,3a,4,7,8,9,10,11,12,12b-decahydro-7,8-dihydroxy-3-(7-isoquinolinyl)-3a-methyl-, (3S,3aS,7R,8R,9S,10aR,12aS,12bR)-
CHEBI:67174
(1R,2R,3S,5R)-3-(dimethylamino)-1,2-dihydroxy-17beta-(isoquinolin-7-yl)-5,8alpha-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-dien-16-one
(1R,2R,3S,5R,8alpha,17beta)-3-(dimethylamino)-1,2-dihydroxy-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-dien-16-one
(1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of cortistatin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9550 95.50%
Caco-2 - 0.7222 72.22%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5505 55.05%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8634 86.34%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.9936 99.36%
P-glycoprotein inhibitior + 0.7284 72.84%
P-glycoprotein substrate + 0.6188 61.88%
CYP3A4 substrate + 0.6852 68.52%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.6800 68.00%
CYP3A4 inhibition - 0.7797 77.97%
CYP2C9 inhibition - 0.8453 84.53%
CYP2C19 inhibition - 0.8088 80.88%
CYP2D6 inhibition - 0.8749 87.49%
CYP1A2 inhibition - 0.7210 72.10%
CYP2C8 inhibition + 0.6927 69.27%
CYP inhibitory promiscuity - 0.8612 86.12%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4866 48.66%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9678 96.78%
Skin irritation - 0.7577 75.77%
Skin corrosion - 0.9204 92.04%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8349 83.49%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8359 83.59%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7709 77.09%
Acute Oral Toxicity (c) III 0.5338 53.38%
Estrogen receptor binding + 0.7537 75.37%
Androgen receptor binding + 0.7531 75.31%
Thyroid receptor binding + 0.6518 65.18%
Glucocorticoid receptor binding + 0.7605 76.05%
Aromatase binding + 0.6918 69.18%
PPAR gamma + 0.6452 64.52%
Honey bee toxicity - 0.7642 76.42%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9625 96.25%

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 95.07% 91.11%
CHEMBL204 P00734 Thrombin 94.76% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.47% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.85% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.01% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.99% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.19% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.00% 85.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.47% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.31% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.19% 94.45%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.00% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.46% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.19% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.45% 99.23%
CHEMBL3524 P56524 Histone deacetylase 4 81.93% 92.97%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.74% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.74% 100.00%

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 11583939
LOTUS LTS0205179
wikiData Q27135667