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Neogitogenin

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 edaee85e-cff2-4af8-b417-b2c2d310d665
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1
SMILES (Isomeric) C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1
InChI InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1
InChI Key FWCXELAAYFYCSR-HJXRQQMRSA-N
Popularity 43 references in papers

Physical and Chemical Properties

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Molecular Formula C27H44O4
Molecular Weight 432.60 g/mol
Exact Mass 432.32395988 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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CHEBI:80854
C17003
Q27151349
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
6811-13-8

2D Structure

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2D Structure of Neogitogenin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8725 87.25%
Caco-2 - 0.5998 59.98%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7301 73.01%
OATP2B1 inhibitior - 0.5757 57.57%
OATP1B1 inhibitior + 0.9391 93.91%
OATP1B3 inhibitior + 0.8524 85.24%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.7789 77.89%
P-glycoprotein inhibitior - 0.6565 65.65%
P-glycoprotein substrate - 0.6873 68.73%
CYP3A4 substrate + 0.7245 72.45%
CYP2C9 substrate - 0.7896 78.96%
CYP2D6 substrate - 0.7545 75.45%
CYP3A4 inhibition - 0.9296 92.96%
CYP2C9 inhibition - 0.9423 94.23%
CYP2C19 inhibition - 0.9237 92.37%
CYP2D6 inhibition - 0.9562 95.62%
CYP1A2 inhibition - 0.8689 86.89%
CYP2C8 inhibition - 0.6125 61.25%
CYP inhibitory promiscuity - 0.9801 98.01%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5834 58.34%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9311 93.11%
Skin irritation - 0.5825 58.25%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4090 40.90%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.9146 91.46%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7548 75.48%
Acute Oral Toxicity (c) III 0.4324 43.24%
Estrogen receptor binding + 0.6889 68.89%
Androgen receptor binding + 0.5746 57.46%
Thyroid receptor binding + 0.6039 60.39%
Glucocorticoid receptor binding + 0.7704 77.04%
Aromatase binding + 0.7494 74.94%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.5142 51.42%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8853 88.53%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.23% 96.09%
CHEMBL204 P00734 Thrombin 94.46% 96.01%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.29% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.17% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.87% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.17% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 89.91% 98.10%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.50% 96.38%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.73% 97.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.25% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.91% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.49% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 86.35% 95.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.03% 92.86%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.75% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 84.94% 90.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.58% 95.58%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.90% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 83.79% 95.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.72% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 82.55% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.45% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.56% 96.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.44% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.99% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.92% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.67% 92.78%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.44% 97.86%
CHEMBL1871 P10275 Androgen Receptor 80.17% 96.43%

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.
Agave striata
Anemarrhena asphodeloides
Chlorophytum inornatum
Kallstroemia maxima
Lycianthes biflora
Nothoscordum bivalve var. bivalve
Paeonia anomala subsp. veitchii
Tribulus cistoides
Trigonella foenum-graecum
Veratrum viride var. eschscholtzianum
Yucca schidigera

Cross-Links

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PubChem 12304409
NPASS NPC101785
LOTUS LTS0254473
wikiData Q27151349