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Cortistatin D

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 4d89bd59-301e-4240-8627-b5c239cd0b13
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives
IUPAC Name (1S,2R,5R,6S,12R,13R,14S,16R)-14-(dimethylamino)-5,12,13-trihydroxy-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)
SMILES (Isomeric)
InChI InChI=1S/C30H34N2O5/c1-27-8-6-19-13-21-25(34)26(35)22(32(2)3)15-28(21)9-10-29(19,37-28)23(27)14-24(33)30(27,36)20-5-4-17-7-11-31-16-18(17)12-20/h4-7,11-13,16,22-23,25-26,34-36H,8-10,14-15H2,1-3H3/t22-,23+,25+,26+,27-,28+,29+,30+/m0/s1
InChI Key VSVYWUPPYDXESC-OMXDIREYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H34N2O5
Molecular Weight 502.60 g/mol
Exact Mass 502.24677219 g/mol
Topological Polar Surface Area (TPSA) 103.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 2.63
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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Cortistatine D
UNII-YZT97E2Q3F
882976-98-9
YZT97E2Q3F
(-)-cortistatin D
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-3,7,8-trihydroxy-3-(7-isoquinolinyl)-3a-methyl-, (3R,3aS,7R,8R,9S,10aR,12aS,12bR)-
(1R,2R,3S,5R)-3-(dimethylamino)-1,2,17alpha-trihydroxy-17beta-(isoquinolin-7-yl)-5,8alpha-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-dien-16-one
(1R,2R,3S,5R,8alpha,17alpha)-3-(dimethylamino)-1,2,17-trihydroxy-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-dien-16-one
(1S,2R,5R,6S,12R,13R,14S,16R)-14-(dimethylamino)-5,12,13-trihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one
SCHEMBL12432256
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 D

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 - 0.7618 76.18%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5505 55.05%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.8782 87.82%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.9942 99.42%
P-glycoprotein inhibitior + 0.7002 70.02%
P-glycoprotein substrate + 0.6389 63.89%
CYP3A4 substrate + 0.6831 68.31%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.7155 71.55%
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 + 0.6668 66.68%
CYP inhibitory promiscuity - 0.8612 86.12%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4866 48.66%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9568 95.68%
Skin irritation - 0.7577 75.77%
Skin corrosion - 0.9204 92.04%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7882 78.82%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5806 58.06%
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 - 0.8416 84.16%
Acute Oral Toxicity (c) III 0.5338 53.38%
Estrogen receptor binding + 0.7477 74.77%
Androgen receptor binding + 0.7614 76.14%
Thyroid receptor binding + 0.5973 59.73%
Glucocorticoid receptor binding + 0.7140 71.40%
Aromatase binding + 0.7124 71.24%
PPAR gamma + 0.5985 59.85%
Honey bee toxicity - 0.7848 78.48%
Biodegradation - 0.8750 87.50%
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
CHEMBL204 P00734 Thrombin 97.32% 96.01%
CHEMBL2581 P07339 Cathepsin D 95.39% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.86% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 94.32% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.48% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.99% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.85% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.84% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.61% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.56% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.36% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.25% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.24% 85.14%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.37% 85.11%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.67% 96.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.22% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.21% 89.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.52% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.00% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.95% 90.08%
CHEMBL4208 P20618 Proteasome component C5 81.79% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.11% 86.33%

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 11562436
LOTUS LTS0215395
wikiData Q27135668