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7-(Hydroxymethyl)-15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

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 739be4d6-ab90-4bb8-8e5a-13a467119b22
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 7-(hydroxymethyl)-15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES (Canonical) CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)O)C)C
SMILES (Isomeric) CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)O)C)C
InChI InChI=1S/C30H50O3/c1-20(8-7-13-25(2,3)33)21-11-14-28(6)23-10-9-22-26(4,19-31)24(32)12-15-29(22)18-30(23,29)17-16-27(21,28)5/h7,13,20-24,31-33H,8-12,14-19H2,1-6H3
InChI Key YEKOWLMDNGMQGZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O3
Molecular Weight 458.70 g/mol
Exact Mass 458.37599545 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.11
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-(Hydroxymethyl)-15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9885 98.85%
Caco-2 - 0.5970 59.70%
Blood Brain Barrier + 0.7135 71.35%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.4953 49.53%
OATP2B1 inhibitior - 0.7159 71.59%
OATP1B1 inhibitior + 0.8797 87.97%
OATP1B3 inhibitior + 0.9400 94.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7993 79.93%
BSEP inhibitior + 0.8255 82.55%
P-glycoprotein inhibitior - 0.5686 56.86%
P-glycoprotein substrate - 0.6485 64.85%
CYP3A4 substrate + 0.6402 64.02%
CYP2C9 substrate - 0.7880 78.80%
CYP2D6 substrate - 0.7693 76.93%
CYP3A4 inhibition - 0.8872 88.72%
CYP2C9 inhibition - 0.6010 60.10%
CYP2C19 inhibition - 0.7996 79.96%
CYP2D6 inhibition - 0.9415 94.15%
CYP1A2 inhibition - 0.7652 76.52%
CYP2C8 inhibition - 0.6705 67.05%
CYP inhibitory promiscuity - 0.7551 75.51%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6922 69.22%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9552 95.52%
Skin irritation - 0.6344 63.44%
Skin corrosion - 0.9508 95.08%
Ames mutagenesis - 0.6882 68.82%
Human Ether-a-go-go-Related Gene inhibition + 0.6716 67.16%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.7857 78.57%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6945 69.45%
Acute Oral Toxicity (c) III 0.4746 47.46%
Estrogen receptor binding + 0.8621 86.21%
Androgen receptor binding + 0.7464 74.64%
Thyroid receptor binding + 0.6483 64.83%
Glucocorticoid receptor binding + 0.7704 77.04%
Aromatase binding + 0.7079 70.79%
PPAR gamma + 0.5927 59.27%
Honey bee toxicity - 0.7729 77.29%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.9606 96.06%

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 99.07% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.01% 91.11%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 92.60% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 92.36% 97.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.54% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 91.23% 97.79%
CHEMBL1977 P11473 Vitamin D receptor 90.09% 99.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.07% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.01% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.36% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.88% 96.95%
CHEMBL233 P35372 Mu opioid receptor 88.88% 97.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.84% 95.89%
CHEMBL206 P03372 Estrogen receptor alpha 87.89% 97.64%
CHEMBL1937 Q92769 Histone deacetylase 2 87.74% 94.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.61% 91.03%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.21% 98.75%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.07% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.40% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.50% 93.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.10% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.90% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.69% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.61% 92.88%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 83.49% 95.42%
CHEMBL2885 P07451 Carbonic anhydrase III 83.16% 87.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.52% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.35% 89.34%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.38% 90.24%
CHEMBL1741186 P51449 Nuclear receptor ROR-gamma 80.76% 99.17%

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.
Aglaia rubiginosa

Cross-Links

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PubChem 85260545
LOTUS LTS0196089
wikiData Q105347280