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Kadhenrischinin 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 fb2e92f2-e09f-4836-a6b4-5c783dfbe722
Taxonomy Organoheterocyclic compounds > Lactones
IUPAC Name (9R,13R,15R,17R)-15-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
SMILES (Canonical) CC1(C2CCC3=C(CCC4(C3(CC(C4C5CC6CC5OC(=O)C6(C)O)O)C)C)C=C2C=CC(=O)O1)C
SMILES (Isomeric) C[C@]12CCC3=C([C@@]1(C[C@H](C2[C@@H]4C[C@@H]5C[C@H]4OC(=O)[C@]5(C)O)O)C)CC[C@@H]6C(=C3)C=CC(=O)OC6(C)C
InChI InChI=1S/C30H40O6/c1-27(2)20-7-8-21-17(12-16(20)6-9-24(32)36-27)10-11-28(3)25(22(31)15-29(21,28)4)19-13-18-14-23(19)35-26(33)30(18,5)34/h6,9,12,18-20,22-23,25,31,34H,7-8,10-11,13-15H2,1-5H3/t18-,19-,20-,22-,23-,25?,28-,29+,30-/m1/s1
InChI Key PLVSKJDNJZGZKR-SKIQFCRBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O6
Molecular Weight 496.60 g/mol
Exact Mass 496.28248899 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.40
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Kadhenrischinin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9812 98.12%
Caco-2 - 0.7160 71.60%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8348 83.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8377 83.77%
OATP1B3 inhibitior + 0.8930 89.30%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.8602 86.02%
P-glycoprotein inhibitior + 0.6793 67.93%
P-glycoprotein substrate + 0.5398 53.98%
CYP3A4 substrate + 0.7227 72.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.8036 80.36%
CYP2C9 inhibition - 0.8560 85.60%
CYP2C19 inhibition - 0.9104 91.04%
CYP2D6 inhibition - 0.9496 94.96%
CYP1A2 inhibition - 0.8858 88.58%
CYP2C8 inhibition + 0.6772 67.72%
CYP inhibitory promiscuity - 0.9489 94.89%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5426 54.26%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9536 95.36%
Skin irritation + 0.5339 53.39%
Skin corrosion - 0.9183 91.83%
Ames mutagenesis - 0.6937 69.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6640 66.40%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.6043 60.43%
skin sensitisation - 0.7986 79.86%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6109 61.09%
Acute Oral Toxicity (c) III 0.4118 41.18%
Estrogen receptor binding + 0.8560 85.60%
Androgen receptor binding + 0.7535 75.35%
Thyroid receptor binding + 0.6550 65.50%
Glucocorticoid receptor binding + 0.8414 84.14%
Aromatase binding + 0.8082 80.82%
PPAR gamma + 0.6243 62.43%
Honey bee toxicity - 0.7952 79.52%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6892 68.92%
Fish aquatic toxicity + 0.9900 99.00%

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 98.44% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.18% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.44% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.94% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.83% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.72% 92.86%
CHEMBL2581 P07339 Cathepsin D 90.26% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.39% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.82% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.29% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.64% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.41% 97.25%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.24% 85.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.82% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.04% 86.33%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.78% 91.38%
CHEMBL2996 Q05655 Protein kinase C delta 84.73% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.68% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.00% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 82.99% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.65% 92.94%
CHEMBL1871 P10275 Androgen Receptor 82.56% 96.43%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.16% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.13% 93.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.74% 93.04%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.20% 81.11%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.55% 80.33%

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 146682378
LOTUS LTS0260640
wikiData Q105211271