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(5S,8R,9R,10S,13R,14S,17R)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

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 35c2f8dc-2c18-4254-843d-9f2042c66315
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (5S,8R,9R,10S,13R,14S,17R)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILES (Canonical) CC(C)CCCC(C)C1CCC2(C1CCC3C2(CCC4C3(CCCC4(C)C)C)C)C
SMILES (Isomeric) C[C@H](CCCC(C)C)[C@H]1CC[C@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C
InChI InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29+,30-/m1/s1
InChI Key OORMXZNMRWBSTK-XYCZMWNLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H54
Molecular Weight 414.70 g/mol
Exact Mass 414.422551722 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 12.10
Atomic LogP (AlogP) 9.52
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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(5S,8R,9R,10S,13R,14S,17R)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
DTXSID20969680

2D Structure

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2D Structure of (5S,8R,9R,10S,13R,14S,17R)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9946 99.46%
Caco-2 + 0.5574 55.74%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.7043 70.43%
OATP2B1 inhibitior - 0.5838 58.38%
OATP1B1 inhibitior + 0.9241 92.41%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5345 53.45%
P-glycoprotein inhibitior - 0.6318 63.18%
P-glycoprotein substrate - 0.6892 68.92%
CYP3A4 substrate + 0.6265 62.65%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.7022 70.22%
CYP3A4 inhibition - 0.9108 91.08%
CYP2C9 inhibition - 0.8642 86.42%
CYP2C19 inhibition - 0.8547 85.47%
CYP2D6 inhibition - 0.9650 96.50%
CYP1A2 inhibition - 0.8814 88.14%
CYP2C8 inhibition - 0.6792 67.92%
CYP inhibitory promiscuity - 0.6381 63.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5574 55.74%
Eye corrosion - 0.8884 88.84%
Eye irritation - 0.8006 80.06%
Skin irritation - 0.7028 70.28%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5298 52.98%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5993 59.93%
skin sensitisation + 0.8273 82.73%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8168 81.68%
Acute Oral Toxicity (c) IV 0.5051 50.51%
Estrogen receptor binding + 0.8354 83.54%
Androgen receptor binding + 0.7616 76.16%
Thyroid receptor binding + 0.6727 67.27%
Glucocorticoid receptor binding + 0.7858 78.58%
Aromatase binding + 0.6735 67.35%
PPAR gamma + 0.5932 59.32%
Honey bee toxicity - 0.8242 82.42%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9972 99.72%

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 98.07% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.25% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.81% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.16% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.98% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.67% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.91% 85.31%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.56% 96.31%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.51% 96.38%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.15% 99.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.09% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 89.08% 92.98%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.82% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.72% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 87.64% 98.10%
CHEMBL3837 P07711 Cathepsin L 87.51% 96.61%
CHEMBL268 P43235 Cathepsin K 87.39% 96.85%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 87.18% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.08% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 86.01% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.68% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.47% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.18% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.06% 90.08%
CHEMBL325 Q13547 Histone deacetylase 1 83.91% 95.92%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.66% 93.99%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.82% 96.61%
CHEMBL1907 P15144 Aminopeptidase N 80.75% 93.31%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.29% 98.05%

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 ginseng

Cross-Links

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PubChem 3036917
NPASS NPC25093