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Nephtheoxydiol

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 31df031c-e207-4c5a-8fa9-6448085ec65c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
IUPAC Name (1R,2Z,4R,8S)-8-hydroperoxy-1-methyl-7-methylidene-4-propan-2-ylcyclodec-2-en-1-ol
SMILES (Canonical) CC(C)C1CCC(=C)C(CCC(C=C1)(C)O)OO
SMILES (Isomeric) CC(C)[C@H]/1CCC(=C)[C@H](CC[C@@](/C=C1)(C)O)OO
InChI InChI=1S/C15H26O3/c1-11(2)13-6-5-12(3)14(18-17)8-10-15(4,16)9-7-13/h7,9,11,13-14,16-17H,3,5-6,8,10H2,1-2,4H3/b9-7-/t13-,14-,15-/m0/s1
InChI Key IYQPDCHHTWJQQK-LJBASXIBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H26O3
Molecular Weight 254.36 g/mol
Exact Mass 254.18819469 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.55
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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107870-28-0
(1R,2Z,4R,8S)-8-hydroperoxy-1-methyl-7-methylidene-4-propan-2-ylcyclodec-2-en-1-ol
2-Cyclodecen-1-ol, 8-hydroperoxy-1-methyl-7-methylene-4-(1-methylethyl)-, (1R-(1R*,2E,4R*,8S*))-
RefChem:165472
(1R,2E,4R,8S)-8-hydroperoxy-1-methyl-7-methylidene-4-propan-2-ylcyclodec-2-en-1-ol

2D Structure

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2D Structure of Nephtheoxydiol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9874 98.74%
Caco-2 + 0.6590 65.90%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.6550 65.50%
OATP2B1 inhibitior - 0.8532 85.32%
OATP1B1 inhibitior + 0.9064 90.64%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8771 87.71%
P-glycoprotein inhibitior - 0.9388 93.88%
P-glycoprotein substrate - 0.8568 85.68%
CYP3A4 substrate + 0.5506 55.06%
CYP2C9 substrate - 0.7795 77.95%
CYP2D6 substrate - 0.7860 78.60%
CYP3A4 inhibition - 0.6347 63.47%
CYP2C9 inhibition - 0.7581 75.81%
CYP2C19 inhibition - 0.6984 69.84%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.7550 75.50%
CYP2C8 inhibition - 0.8080 80.80%
CYP inhibitory promiscuity - 0.8207 82.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6771 67.71%
Carcinogenicity (trinary) Non-required 0.6035 60.35%
Eye corrosion - 0.9580 95.80%
Eye irritation - 0.6960 69.60%
Skin irritation - 0.5456 54.56%
Skin corrosion - 0.9074 90.74%
Ames mutagenesis - 0.7024 70.24%
Human Ether-a-go-go-Related Gene inhibition + 0.6955 69.55%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5213 52.13%
skin sensitisation + 0.5084 50.84%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6945 69.45%
Acute Oral Toxicity (c) III 0.6417 64.17%
Estrogen receptor binding - 0.7335 73.35%
Androgen receptor binding - 0.8118 81.18%
Thyroid receptor binding + 0.5860 58.60%
Glucocorticoid receptor binding + 0.7499 74.99%
Aromatase binding - 0.7885 78.85%
PPAR gamma - 0.6566 65.66%
Honey bee toxicity - 0.8720 87.20%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9854 98.54%

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 97.93% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.95% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 91.20% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.69% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.40% 95.89%
CHEMBL4072 P07858 Cathepsin B 88.11% 93.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.84% 100.00%
CHEMBL2581 P07339 Cathepsin D 83.94% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.56% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.38% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 81.00% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.44% 95.56%

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 6439153
LOTUS LTS0146036
wikiData Q105122882