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Zhankuic acid 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 197fa1f8-e842-4df7-bae1-3d77f7e7ae1e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
IUPAC Name (6R)-6-[(3R,4S,5S,10S,12R,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILES (Canonical) CC1C(CCC2(C1CC(=O)C3=C2C(=O)C(C4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C)O)C)O
SMILES (Isomeric) C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2C(=O)[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C)O)C)O
InChI InChI=1S/C29H42O6/c1-14(16(3)27(34)35)7-8-15(2)18-9-10-19-23-22(31)13-20-17(4)21(30)11-12-28(20,5)24(23)25(32)26(33)29(18,19)6/h15-21,26,30,33H,1,7-13H2,2-6H3,(H,34,35)/t15-,16?,17+,18-,19+,20+,21-,26+,28+,29-/m1/s1
InChI Key LVFHKUZOQUATIE-NIQDNRFFSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42O6
Molecular Weight 486.60 g/mol
Exact Mass 486.29813906 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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CHEBI:66505
RefChem:195946
(6R)-6-((3R,4S,12R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid
(6R)-6-((3R,4S,5S,10S,12R,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid
173221-08-4
SCHEMBL17368931
Q27135110
3alpha,12alpha-dihydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid
(3alpha,4alpha,5alpha,12alpha)-3,12-dihydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-oic acid

2D Structure

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2D Structure of Zhankuic acid C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.6419 64.19%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8251 82.51%
OATP2B1 inhibitior - 0.5723 57.23%
OATP1B1 inhibitior + 0.8358 83.58%
OATP1B3 inhibitior - 0.2320 23.20%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5803 58.03%
BSEP inhibitior + 0.6618 66.18%
P-glycoprotein inhibitior + 0.5770 57.70%
P-glycoprotein substrate - 0.5356 53.56%
CYP3A4 substrate + 0.6649 66.49%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9031 90.31%
CYP3A4 inhibition - 0.7496 74.96%
CYP2C9 inhibition - 0.9294 92.94%
CYP2C19 inhibition - 0.9004 90.04%
CYP2D6 inhibition - 0.9509 95.09%
CYP1A2 inhibition - 0.9418 94.18%
CYP2C8 inhibition - 0.7179 71.79%
CYP inhibitory promiscuity - 0.9369 93.69%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6919 69.19%
Eye corrosion - 0.9945 99.45%
Eye irritation - 0.9387 93.87%
Skin irritation + 0.7751 77.51%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.7542 75.42%
Human Ether-a-go-go-Related Gene inhibition - 0.5060 50.60%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8085 80.85%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7650 76.50%
Acute Oral Toxicity (c) IV 0.4317 43.17%
Estrogen receptor binding + 0.6689 66.89%
Androgen receptor binding + 0.7416 74.16%
Thyroid receptor binding + 0.6428 64.28%
Glucocorticoid receptor binding + 0.7662 76.62%
Aromatase binding + 0.6914 69.14%
PPAR gamma + 0.5827 58.27%
Honey bee toxicity - 0.7943 79.43%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.02% 90.17%
CHEMBL2581 P07339 Cathepsin D 97.44% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 96.96% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.86% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.55% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.17% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.72% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.68% 93.00%
CHEMBL237 P41145 Kappa opioid receptor 91.27% 98.10%
CHEMBL233 P35372 Mu opioid receptor 87.56% 97.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.13% 93.56%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.01% 92.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.96% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.91% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.33% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.26% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.65% 96.47%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.87% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.54% 93.04%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.09% 91.24%
CHEMBL1902 P62942 FK506-binding protein 1A 81.05% 97.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.37% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 80.27% 92.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.20% 93.03%

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 53318662
LOTUS LTS0010625
wikiData Q27135110