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7-(Hydroxymethyl)-15-(3-hydroxy-6-methylhept-5-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol

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 d6396900-8b14-4ccb-aea3-132dcc0a0e09
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 7-(hydroxymethyl)-15-(3-hydroxy-6-methylhept-5-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
SMILES (Canonical) CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)O)C)C)O)C(CC=C(C)C)O
SMILES (Isomeric) CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)O)C)C)O)C(CC=C(C)C)O
InChI InChI=1S/C30H50O4/c1-18(2)7-8-20(32)19(3)25-21(33)15-28(6)23-10-9-22-26(4,17-31)24(34)11-12-29(22)16-30(23,29)14-13-27(25,28)5/h7,19-25,31-34H,8-17H2,1-6H3
InChI Key SBMFUYVWTXYRCJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O4
Molecular Weight 474.70 g/mol
Exact Mass 474.37091007 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.08
H-Bond Acceptor 4
H-Bond Donor 4
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-(3-hydroxy-6-methylhept-5-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9846 98.46%
Caco-2 - 0.5798 57.98%
Blood Brain Barrier + 0.6885 68.85%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4757 47.57%
OATP2B1 inhibitior - 0.5735 57.35%
OATP1B1 inhibitior + 0.9036 90.36%
OATP1B3 inhibitior + 0.9247 92.47%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7059 70.59%
BSEP inhibitior + 0.7209 72.09%
P-glycoprotein inhibitior - 0.6083 60.83%
P-glycoprotein substrate - 0.6143 61.43%
CYP3A4 substrate + 0.6207 62.07%
CYP2C9 substrate - 0.6197 61.97%
CYP2D6 substrate - 0.7194 71.94%
CYP3A4 inhibition - 0.8775 87.75%
CYP2C9 inhibition - 0.6404 64.04%
CYP2C19 inhibition - 0.8781 87.81%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.8739 87.39%
CYP2C8 inhibition - 0.6796 67.96%
CYP inhibitory promiscuity - 0.7373 73.73%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7049 70.49%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9392 93.92%
Skin irritation - 0.5898 58.98%
Skin corrosion - 0.9514 95.14%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7339 73.39%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6534 65.34%
skin sensitisation - 0.8069 80.69%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7742 77.42%
Acute Oral Toxicity (c) III 0.4126 41.26%
Estrogen receptor binding + 0.7604 76.04%
Androgen receptor binding + 0.7606 76.06%
Thyroid receptor binding + 0.5896 58.96%
Glucocorticoid receptor binding + 0.7119 71.19%
Aromatase binding + 0.7225 72.25%
PPAR gamma + 0.6251 62.51%
Honey bee toxicity - 0.8113 81.13%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity + 0.9763 97.63%

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 97.96% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.59% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.37% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.08% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.69% 95.58%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.20% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.94% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 88.90% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.52% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.39% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.21% 92.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.95% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.11% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.60% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.22% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.90% 98.75%
CHEMBL3837 P07711 Cathepsin L 84.84% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.18% 95.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.12% 85.30%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.06% 83.10%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.70% 91.38%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.61% 90.24%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.43% 95.69%
CHEMBL206 P03372 Estrogen receptor alpha 82.33% 97.64%
CHEMBL1937 Q92769 Histone deacetylase 2 82.10% 94.75%
CHEMBL237 P41145 Kappa opioid receptor 82.03% 98.10%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.78% 99.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.76% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.65% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.34% 97.29%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.09% 92.88%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.64% 98.05%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.32% 91.24%

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.
Thalictrum minus

Cross-Links

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PubChem 73800708
LOTUS LTS0221392
wikiData Q105249546