Neocurdione

Details

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Internal ID 2b4a5f6f-d32c-449b-a175-71733e11902c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
IUPAC Name (3R,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
SMILES (Canonical) CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C
SMILES (Isomeric) C[C@H]1CC/C=C(/CC(=O)[C@H](CC1=O)C(C)C)\C
InChI InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13+/m0/s1
InChI Key KDPFMRXIVDLQKX-OAIDTJHVSA-N
Popularity 39 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O2
Molecular Weight 236.35 g/mol
Exact Mass 236.177630004 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.55
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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Neocurdione
13657-68-6
(+)-Curdione
Germacr-1(10)-ene-5,8-dione
(3R,6E,10S)-6,10-Dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
(3R,6E,10S)-6,10-dimethyl-3-(propan-2-yl)cyclodec-6-ene-1,4-dione
DTXSID301318277
6-Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R*,6E,10R*))- (9CI)
HY-N4243
AKOS030573581
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Neocurdione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.8633 86.33%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.6853 68.53%
OATP2B1 inhibitior - 0.8517 85.17%
OATP1B1 inhibitior + 0.9606 96.06%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.7181 71.81%
P-glycoprotein inhibitior - 0.9277 92.77%
P-glycoprotein substrate - 0.7902 79.02%
CYP3A4 substrate - 0.5682 56.82%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate - 0.7855 78.55%
CYP3A4 inhibition - 0.8708 87.08%
CYP2C9 inhibition - 0.8278 82.78%
CYP2C19 inhibition - 0.7460 74.60%
CYP2D6 inhibition - 0.9349 93.49%
CYP1A2 inhibition - 0.6352 63.52%
CYP2C8 inhibition - 0.9710 97.10%
CYP inhibitory promiscuity - 0.8898 88.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5962 59.62%
Eye corrosion - 0.8891 88.91%
Eye irritation - 0.5512 55.12%
Skin irritation + 0.5804 58.04%
Skin corrosion - 0.9627 96.27%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6452 64.52%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation + 0.8493 84.93%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity - 0.6497 64.97%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.4615 46.15%
Acute Oral Toxicity (c) II 0.4719 47.19%
Estrogen receptor binding - 0.8985 89.85%
Androgen receptor binding - 0.6436 64.36%
Thyroid receptor binding - 0.7230 72.30%
Glucocorticoid receptor binding - 0.6813 68.13%
Aromatase binding - 0.9118 91.18%
PPAR gamma - 0.8892 88.92%
Honey bee toxicity - 0.9024 90.24%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9724 97.24%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.14% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.46% 98.95%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 93.02% 86.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.56% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.68% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.28% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.51% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.00% 96.47%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.83% 94.80%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.46% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.25% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.94% 100.00%

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.
Adiantum capillus-veneris
Curcuma aromatica
Curcuma kwangsiensis
Curcuma longa
Curcuma phaeocaulis
Curcuma wenyujin
Curcuma zedoaria
Fraxinus quadrangulata
Goniothalamus borneensis
Jacobaea maritima
Perilla frutescens

Cross-Links

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PubChem 10466651
NPASS NPC309277
LOTUS LTS0204692
wikiData Q105139297