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Nicandrenone

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 f08cf8a7-14c1-40ad-bcf2-285505b1f1d7
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name 5-hydroxy-16-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-9-one
SMILES (Canonical) CC(C1CC2(C(O2)(C(O1)O)C)C)C3=CC4=C(C=C3)C5C(CC4)C6(C(=O)C=CCC6(C7C5O7)O)C
SMILES (Isomeric) CC(C1CC2(C(O2)(C(O1)O)C)C)C3=CC4=C(C=C3)C5C(CC4)C6(C(=O)C=CCC6(C7C5O7)O)C
InChI InChI=1S/C28H34O6/c1-14(19-13-25(2)27(4,34-25)24(30)32-19)15-7-9-17-16(12-15)8-10-18-21(17)22-23(33-22)28(31)11-5-6-20(29)26(18,28)3/h5-7,9,12,14,18-19,21-24,30-31H,8,10-11,13H2,1-4H3
InChI Key PWHVEHULNLETOV-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H34O6
Molecular Weight 466.60 g/mol
Exact Mass 466.23553880 g/mol
Topological Polar Surface Area (TPSA) 91.80 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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AC1Q6CRD
NSC324651
NSC-324651
2,3-anhydro-4,6,7-trideoxy-6-(1b-hydroxy-5a-methyl-5-oxo-1a,1b,2,5,5a,5b,6,7,11b,11c-decahydrochryseno[5,6-b]oxiren-9-yl)-2,3-dimethylheptopyranose
5-hydroxy-16-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-9-one
D(17a)-Homo-18-norergosta-2,13,15,17-tetraen-1-one, 6,7:22,26:24,25-triepoxy-5,26-dihydroxy-, (5alpha,6alpha,7alpha,22R,24S,25S,26R)-

2D Structure

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2D Structure of Nicandrenone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9383 93.83%
Caco-2 - 0.7254 72.54%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5973 59.73%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8005 80.05%
P-glycoprotein inhibitior + 0.6994 69.94%
P-glycoprotein substrate + 0.6653 66.53%
CYP3A4 substrate + 0.6756 67.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8753 87.53%
CYP3A4 inhibition - 0.8625 86.25%
CYP2C9 inhibition - 0.9145 91.45%
CYP2C19 inhibition - 0.8873 88.73%
CYP2D6 inhibition - 0.9286 92.86%
CYP1A2 inhibition - 0.5702 57.02%
CYP2C8 inhibition + 0.5112 51.12%
CYP inhibitory promiscuity - 0.9669 96.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5736 57.36%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9591 95.91%
Skin irritation - 0.5776 57.76%
Skin corrosion - 0.9057 90.57%
Ames mutagenesis - 0.5237 52.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5531 55.31%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8048 80.48%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6884 68.84%
Acute Oral Toxicity (c) III 0.3839 38.39%
Estrogen receptor binding + 0.7715 77.15%
Androgen receptor binding + 0.7624 76.24%
Thyroid receptor binding + 0.6461 64.61%
Glucocorticoid receptor binding + 0.7936 79.36%
Aromatase binding + 0.6781 67.81%
PPAR gamma + 0.5642 56.42%
Honey bee toxicity - 0.8005 80.05%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9589 95.89%

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 98.91% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.73% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 96.11% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.80% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.30% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.36% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.58% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.30% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.69% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.69% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.25% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.80% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.58% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.86% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 85.78% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.71% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.44% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.23% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.95% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.73% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.73% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 80.45% 91.19%

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.
Eupatorium fortunei

Cross-Links

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PubChem 100055
NPASS NPC121806