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17-(2-hydroxy-6-methylheptan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-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 a24f0780-eb90-4acd-b578-7dfddbc4fa62
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 17-(2-hydroxy-6-methylheptan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
SMILES (Canonical) CC(C)CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O
SMILES (Isomeric) CC(C)CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O
InChI InChI=1S/C30H54O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h19-25,31-33H,9-18H2,1-8H3
InChI Key MCOQJESQAGTIKS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H54O3
Molecular Weight 462.70 g/mol
Exact Mass 462.40729558 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.58
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 17-(2-hydroxy-6-methylheptan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 - 0.6184 61.84%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6454 64.54%
OATP2B1 inhibitior - 0.5749 57.49%
OATP1B1 inhibitior + 0.9028 90.28%
OATP1B3 inhibitior + 0.9673 96.73%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5655 56.55%
P-glycoprotein inhibitior - 0.6544 65.44%
P-glycoprotein substrate - 0.6398 63.98%
CYP3A4 substrate + 0.6822 68.22%
CYP2C9 substrate + 0.5942 59.42%
CYP2D6 substrate - 0.7034 70.34%
CYP3A4 inhibition - 0.8724 87.24%
CYP2C9 inhibition - 0.8944 89.44%
CYP2C19 inhibition - 0.9186 91.86%
CYP2D6 inhibition - 0.9745 97.45%
CYP1A2 inhibition - 0.8639 86.39%
CYP2C8 inhibition - 0.7323 73.23%
CYP inhibitory promiscuity - 0.8316 83.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7150 71.50%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8993 89.93%
Skin irritation + 0.5472 54.72%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.7615 76.15%
Human Ether-a-go-go-Related Gene inhibition - 0.5086 50.86%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.7639 76.39%
skin sensitisation - 0.5673 56.73%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9158 91.58%
Acute Oral Toxicity (c) III 0.6867 68.67%
Estrogen receptor binding + 0.6997 69.97%
Androgen receptor binding + 0.7239 72.39%
Thyroid receptor binding + 0.6143 61.43%
Glucocorticoid receptor binding + 0.7257 72.57%
Aromatase binding + 0.7175 71.75%
PPAR gamma + 0.5968 59.68%
Honey bee toxicity - 0.7479 74.79%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9683 96.83%

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 98.46% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.96% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 97.77% 97.79%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.73% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.19% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.56% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.15% 95.58%
CHEMBL2581 P07339 Cathepsin D 92.66% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 92.40% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.25% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 89.33% 98.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.90% 93.56%
CHEMBL206 P03372 Estrogen receptor alpha 88.62% 97.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.30% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.35% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.22% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.02% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.36% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 85.11% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.90% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.79% 94.45%
CHEMBL3045 P05771 Protein kinase C beta 83.01% 97.63%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.38% 98.05%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.43% 92.50%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 81.15% 95.42%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.99% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.71% 90.24%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.47% 90.93%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.39% 97.23%

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.
Panax notoginseng

Cross-Links

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PubChem 162876227
LOTUS LTS0026931
wikiData Q105161338