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6,10,14-Trihydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

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 35948412-4ad0-4e1f-9719-257173a8f4e0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 6,10,14-trihydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILES (Canonical) CC(C)C(=C)CCC(C)C1C(CC2(C1(CCC34C2C(CC5C3(C4)CCC(C5(C)C(=O)O)O)O)C)C)O
SMILES (Isomeric) CC(C)C(=C)CCC(C)C1C(CC2(C1(CCC34C2C(CC5C3(C4)CCC(C5(C)C(=O)O)O)O)C)C)O
InChI InChI=1S/C31H50O5/c1-17(2)18(3)8-9-19(4)24-21(33)15-28(6)25-20(32)14-22-29(7,26(35)36)23(34)10-11-30(22)16-31(25,30)13-12-27(24,28)5/h17,19-25,32-34H,3,8-16H2,1-2,4-7H3,(H,35,36)
InChI Key NMGCAUZQKXGUAO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O5
Molecular Weight 502.70 g/mol
Exact Mass 502.36582469 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 5.42
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6,10,14-Trihydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9840 98.40%
Caco-2 - 0.6067 60.67%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6260 62.60%
OATP2B1 inhibitior - 0.5734 57.34%
OATP1B1 inhibitior + 0.8571 85.71%
OATP1B3 inhibitior - 0.3155 31.55%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6010 60.10%
P-glycoprotein inhibitior - 0.5671 56.71%
P-glycoprotein substrate - 0.5451 54.51%
CYP3A4 substrate + 0.6738 67.38%
CYP2C9 substrate - 0.6653 66.53%
CYP2D6 substrate - 0.8408 84.08%
CYP3A4 inhibition - 0.8183 81.83%
CYP2C9 inhibition - 0.6599 65.99%
CYP2C19 inhibition - 0.8145 81.45%
CYP2D6 inhibition - 0.9508 95.08%
CYP1A2 inhibition - 0.8511 85.11%
CYP2C8 inhibition - 0.5953 59.53%
CYP inhibitory promiscuity - 0.8359 83.59%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6872 68.72%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9368 93.68%
Skin irritation + 0.5768 57.68%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.7815 78.15%
Human Ether-a-go-go-Related Gene inhibition - 0.5924 59.24%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6709 67.09%
skin sensitisation - 0.7037 70.37%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7102 71.02%
Acute Oral Toxicity (c) I 0.7268 72.68%
Estrogen receptor binding + 0.6851 68.51%
Androgen receptor binding + 0.7567 75.67%
Thyroid receptor binding + 0.6263 62.63%
Glucocorticoid receptor binding + 0.6988 69.88%
Aromatase binding + 0.6919 69.19%
PPAR gamma + 0.5933 59.33%
Honey bee toxicity - 0.8057 80.57%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.88% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.45% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.79% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.35% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.43% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 90.63% 91.19%
CHEMBL274 P51681 C-C chemokine receptor type 5 86.76% 98.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.28% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.78% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.35% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.09% 85.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.86% 96.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.81% 95.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.00% 98.75%
CHEMBL2514 O95665 Neurotensin receptor 2 82.92% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.75% 95.69%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.73% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.48% 92.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.28% 97.21%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.16% 95.58%
CHEMBL3837 P07711 Cathepsin L 82.07% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.62% 91.07%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.50% 98.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.40% 95.50%
CHEMBL2581 P07339 Cathepsin D 80.81% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.63% 96.38%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.50% 89.34%

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.
Acalypha communis

Cross-Links

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PubChem 73087174
LOTUS LTS0182883
wikiData Q105181766