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15-(5,6-Dihydroxy-6-methylheptan-2-yl)-6-hydroxy-7,12,16-trimethylpentacyclo[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 10879e48-7521-497d-9905-8a3c1615dac0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 15-(5,6-dihydroxy-6-methylheptan-2-yl)-6-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILES (Canonical) CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C(=O)O)O)C)C
SMILES (Isomeric) CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C(=O)O)O)C)C
InChI InChI=1S/C30H50O5/c1-18(7-10-22(31)25(2,3)35)19-11-13-27(5)20-8-9-21-28(6,24(33)34)23(32)12-14-29(21)17-30(20,29)16-15-26(19,27)4/h18-23,31-32,35H,7-17H2,1-6H3,(H,33,34)
InChI Key ICVCUOLJHZIXBL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O5
Molecular Weight 490.70 g/mol
Exact Mass 490.36582469 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.40
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 15-(5,6-Dihydroxy-6-methylheptan-2-yl)-6-hydroxy-7,12,16-trimethylpentacyclo[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 + 0.9406 94.06%
Caco-2 - 0.6269 62.69%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6921 69.21%
OATP2B1 inhibitior - 0.5717 57.17%
OATP1B1 inhibitior + 0.8848 88.48%
OATP1B3 inhibitior + 0.9118 91.18%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.4551 45.51%
P-glycoprotein inhibitior - 0.6180 61.80%
P-glycoprotein substrate - 0.5717 57.17%
CYP3A4 substrate + 0.6537 65.37%
CYP2C9 substrate - 0.8169 81.69%
CYP2D6 substrate - 0.8510 85.10%
CYP3A4 inhibition - 0.8129 81.29%
CYP2C9 inhibition - 0.7104 71.04%
CYP2C19 inhibition - 0.7620 76.20%
CYP2D6 inhibition - 0.9624 96.24%
CYP1A2 inhibition - 0.7953 79.53%
CYP2C8 inhibition - 0.6725 67.25%
CYP inhibitory promiscuity - 0.9664 96.64%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7284 72.84%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9412 94.12%
Skin irritation + 0.5592 55.92%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.7137 71.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6700 67.00%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6584 65.84%
skin sensitisation - 0.8005 80.05%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7939 79.39%
Acute Oral Toxicity (c) III 0.3885 38.85%
Estrogen receptor binding + 0.7384 73.84%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding + 0.6207 62.07%
Glucocorticoid receptor binding + 0.7161 71.61%
Aromatase binding + 0.6981 69.81%
PPAR gamma + 0.5683 56.83%
Honey bee toxicity - 0.8333 83.33%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.8000 80.00%
Fish aquatic toxicity + 0.9833 98.33%

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 98.69% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.48% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.83% 96.61%
CHEMBL2581 P07339 Cathepsin D 91.94% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.83% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.12% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.75% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.65% 89.34%
CHEMBL233 P35372 Mu opioid receptor 88.46% 97.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.15% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.92% 94.78%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.78% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.14% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.90% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.69% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.44% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.27% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 84.04% 90.17%
CHEMBL2514 O95665 Neurotensin receptor 2 83.83% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.78% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.48% 95.69%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 82.38% 82.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.19% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.63% 95.89%
CHEMBL5028 O14672 ADAM10 80.83% 97.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.57% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.48% 97.09%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.38% 82.50%

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.
Stenostomum acutatum

Cross-Links

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PubChem 74970246
LOTUS LTS0178771
wikiData Q105111181