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(3S,5R,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 8352e0f3-c9c6-4422-8fe4-0b96652e98cc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CC(CCC=C(C)C)C1CCC2(C1(CCC3C2CCC4C3(CCC(C4(C)C)O)C)C)C
SMILES (Isomeric) C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-26,31H,9,11-19H2,1-8H3/t21-,22-,23+,24-,25+,26+,28-,29-,30+/m1/s1
InChI Key OTEUYHZXIPSMFG-TXVFMQMGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H52O
Molecular Weight 428.70 g/mol
Exact Mass 428.401816278 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 10.10
Atomic LogP (AlogP) 8.41
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5533 55.33%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4633 46.33%
OATP2B1 inhibitior - 0.7214 72.14%
OATP1B1 inhibitior + 0.8741 87.41%
OATP1B3 inhibitior + 0.9183 91.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8398 83.98%
P-glycoprotein inhibitior - 0.5367 53.67%
P-glycoprotein substrate - 0.8170 81.70%
CYP3A4 substrate + 0.6654 66.54%
CYP2C9 substrate - 0.6499 64.99%
CYP2D6 substrate - 0.6843 68.43%
CYP3A4 inhibition - 0.8131 81.31%
CYP2C9 inhibition - 0.8543 85.43%
CYP2C19 inhibition - 0.8042 80.42%
CYP2D6 inhibition - 0.9557 95.57%
CYP1A2 inhibition - 0.9039 90.39%
CYP2C8 inhibition - 0.8378 83.78%
CYP inhibitory promiscuity - 0.5846 58.46%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6146 61.46%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9311 93.11%
Skin irritation + 0.6409 64.09%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.7437 74.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7437 74.37%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.7628 76.28%
skin sensitisation + 0.6454 64.54%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8735 87.35%
Acute Oral Toxicity (c) III 0.8344 83.44%
Estrogen receptor binding + 0.8546 85.46%
Androgen receptor binding + 0.7609 76.09%
Thyroid receptor binding + 0.7280 72.80%
Glucocorticoid receptor binding + 0.8329 83.29%
Aromatase binding + 0.7554 75.54%
PPAR gamma + 0.6484 64.84%
Honey bee toxicity - 0.7398 73.98%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9878 98.78%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.66% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.86% 96.09%
CHEMBL233 P35372 Mu opioid receptor 92.27% 97.93%
CHEMBL221 P23219 Cyclooxygenase-1 92.21% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.98% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.99% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.62% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.52% 95.58%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.92% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.37% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.00% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 87.89% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.99% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.37% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 86.32% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.83% 95.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.59% 99.18%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.46% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.26% 97.50%
CHEMBL236 P41143 Delta opioid receptor 83.18% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.09% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.83% 82.69%
CHEMBL325 Q13547 Histone deacetylase 1 82.66% 95.92%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.61% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.52% 90.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.47% 100.00%
CHEMBL3837 P07711 Cathepsin L 81.74% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.41% 93.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.04% 96.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.84% 92.62%

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.
Euphorbia sapinii

Cross-Links

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PubChem 101808640
LOTUS LTS0082195
wikiData Q105199548