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Niveulone

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 bf09ef40-0c14-49e0-aa22-48ed015a0667
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (2S,4aS,4bR,5S,8S,8aR,10aR)-2,5-dihydroxy-1,1,4a,6',7,7',8a-heptamethylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one
SMILES (Canonical) CC1=CC(C2C3(CCC(C(C3CCC2(C14CC5=C(O4)C(=C(OC5=O)C)C)C)(C)C)O)C)O
SMILES (Isomeric) CC1=C[C@@H]([C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2([C@]14CC5=C(O4)C(=C(OC5=O)C)C)C)(C)C)O)C)O
InChI InChI=1S/C27H38O5/c1-14-12-18(28)22-25(6)10-9-20(29)24(4,5)19(25)8-11-26(22,7)27(14)13-17-21(32-27)15(2)16(3)31-23(17)30/h12,18-20,22,28-29H,8-11,13H2,1-7H3/t18-,19-,20-,22+,25-,26+,27-/m0/s1
InChI Key ONXRFXAQJLPHIF-PHLXIQMUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H38O5
Molecular Weight 442.60 g/mol
Exact Mass 442.27192431 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.47
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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(2S,4aS,4bR,5S,8S,8aR,10aR)-2,5-dihydroxy-1,1,4a,6',7,7',8a-heptamethylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one

2D Structure

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2D Structure of Niveulone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9929 99.29%
Caco-2 + 0.5450 54.50%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8212 82.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8568 85.68%
OATP1B3 inhibitior + 0.8179 81.79%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9899 98.99%
P-glycoprotein inhibitior - 0.5232 52.32%
P-glycoprotein substrate - 0.7316 73.16%
CYP3A4 substrate + 0.7025 70.25%
CYP2C9 substrate - 0.7835 78.35%
CYP2D6 substrate - 0.8360 83.60%
CYP3A4 inhibition - 0.6148 61.48%
CYP2C9 inhibition - 0.7629 76.29%
CYP2C19 inhibition - 0.7429 74.29%
CYP2D6 inhibition - 0.8987 89.87%
CYP1A2 inhibition + 0.6052 60.52%
CYP2C8 inhibition - 0.6027 60.27%
CYP inhibitory promiscuity - 0.8089 80.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4504 45.04%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.5720 57.20%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4584 45.84%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6040 60.40%
skin sensitisation - 0.7666 76.66%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4752 47.52%
Acute Oral Toxicity (c) I 0.6018 60.18%
Estrogen receptor binding + 0.8285 82.85%
Androgen receptor binding + 0.7268 72.68%
Thyroid receptor binding + 0.6366 63.66%
Glucocorticoid receptor binding + 0.8629 86.29%
Aromatase binding + 0.8724 87.24%
PPAR gamma + 0.7224 72.24%
Honey bee toxicity - 0.7918 79.18%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9968 99.68%

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 92.51% 91.11%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 88.95% 88.84%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.70% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.85% 100.00%
CHEMBL1871 P10275 Androgen Receptor 87.43% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.27% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.72% 89.00%
CHEMBL2581 P07339 Cathepsin D 84.30% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.84% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.47% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.58% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.36% 95.89%

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 11655146
LOTUS LTS0101272
wikiData Q104912156