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Rhinomilisin C

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 2b18f62d-760f-46ba-819e-84ca254f38c8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1S,2S,5R,6S)-2-(chloromethyl)-2-hydroxy-6-[(E)-2-(hydroxymethyl)-3-methoxy-3-oxoprop-1-enyl]-5-propan-2-ylcyclohexane-1-carboxylic acid
SMILES (Canonical) CC(C)C1CCC(C(C1C=C(CO)C(=O)OC)C(=O)O)(CCl)O
SMILES (Isomeric) CC(C)[C@H]1CC[C@]([C@H]([C@@H]1/C=C(\CO)/C(=O)OC)C(=O)O)(CCl)O
InChI InChI=1S/C16H25ClO6/c1-9(2)11-4-5-16(22,8-17)13(14(19)20)12(11)6-10(7-18)15(21)23-3/h6,9,11-13,18,22H,4-5,7-8H2,1-3H3,(H,19,20)/b10-6+/t11-,12-,13-,16-/m1/s1
InChI Key SBUNCVPZQXOWKJ-WDZSVEBTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H25ClO6
Molecular Weight 348.80 g/mol
Exact Mass 348.1339662 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.43
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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(1S,2S,5R,6S)-2-(chloromethyl)-2-hydroxy-6-[(E)-2-(hydroxymethyl)-3-methoxy-3-oxoprop-1-enyl]-5-propan-2-ylcyclohexane-1-carboxylic acid
(1S,2S,5R,6S)-2-(Chloromethyl)-2-hydroxy-6-((1E)-2-(hydroxymethyl)-3-methoxy-3-oxoprop-1-en-1-yl)-5-(propan-2-yl)cyclohexane-1-carboxylate
(1S,2S,5R,6S)-2-(chloromethyl)-2-hydroxy-6-((E)-2-(hydroxymethyl)-3-methoxy-3-oxoprop-1-enyl)-5-propan-2-ylcyclohexane-1-carboxylic acid
(1S,2S,5R,6S)-2-(Chloromethyl)-2-hydroxy-6-[(1E)-2-(hydroxymethyl)-3-methoxy-3-oxoprop-1-en-1-yl]-5-(propan-2-yl)cyclohexane-1-carboxylate
RefChem:179174
(1S,2S,5R,6S)-2-(chloromethyl)-2-hydroxy-6-((E)-2-(hydroxymethyl)-3-methoxy-3-oxoprop-1-en-1-yl)-5-isopropylcyclohexane-1-carboxylic acid 1.5hydrate
CHEBI:223904

2D Structure

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2D Structure of Rhinomilisin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9179 91.79%
Caco-2 + 0.5291 52.91%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.8816 88.16%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.9267 92.67%
OATP1B3 inhibitior + 0.8680 86.80%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.7216 72.16%
P-glycoprotein inhibitior - 0.8751 87.51%
P-glycoprotein substrate - 0.6919 69.19%
CYP3A4 substrate + 0.6427 64.27%
CYP2C9 substrate - 0.7746 77.46%
CYP2D6 substrate - 0.9152 91.52%
CYP3A4 inhibition - 0.8669 86.69%
CYP2C9 inhibition - 0.7307 73.07%
CYP2C19 inhibition - 0.7815 78.15%
CYP2D6 inhibition - 0.8979 89.79%
CYP1A2 inhibition - 0.8364 83.64%
CYP2C8 inhibition - 0.8513 85.13%
CYP inhibitory promiscuity - 0.9252 92.52%
UGT catelyzed + 0.7362 73.62%
Carcinogenicity (binary) - 0.8410 84.10%
Carcinogenicity (trinary) Non-required 0.6608 66.08%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9520 95.20%
Skin irritation - 0.7273 72.73%
Skin corrosion - 0.9469 94.69%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5726 57.26%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.7556 75.56%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5405 54.05%
Acute Oral Toxicity (c) III 0.6115 61.15%
Estrogen receptor binding + 0.5501 55.01%
Androgen receptor binding - 0.5180 51.80%
Thyroid receptor binding + 0.6102 61.02%
Glucocorticoid receptor binding + 0.7184 71.84%
Aromatase binding - 0.6534 65.34%
PPAR gamma - 0.4930 49.30%
Honey bee toxicity - 0.6460 64.60%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5252 52.52%
Fish aquatic toxicity + 0.9053 90.53%

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 96.75% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.37% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.75% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 92.52% 90.17%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.31% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.92% 94.45%
CHEMBL2664 P23526 Adenosylhomocysteinase 88.60% 86.67%
CHEMBL340 P08684 Cytochrome P450 3A4 86.81% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 86.04% 83.82%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.36% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.98% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.57% 100.00%
CHEMBL2581 P07339 Cathepsin D 84.55% 98.95%
CHEMBL5028 O14672 ADAM10 83.90% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.82% 97.25%
CHEMBL268 P43235 Cathepsin K 83.53% 96.85%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.46% 95.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.01% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.83% 96.21%
CHEMBL4072 P07858 Cathepsin B 82.24% 93.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.12% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.50% 92.62%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.50% 97.47%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.07% 91.03%

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 145720942
LOTUS LTS0117697
wikiData Q105249727