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17-(2-hydroxy-6-methyl-5-methylideneheptan-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 1594c769-529c-4265-bd47-80de65cf994b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 17-(2-hydroxy-6-methyl-5-methylideneheptan-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)C(=C)CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O
SMILES (Isomeric) CC(C)C(=C)CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O
InChI InChI=1S/C31H54O3/c1-19(2)20(3)10-17-31(9,34)21-11-15-30(8)26(21)22(32)18-24-28(6)14-13-25(33)27(4,5)23(28)12-16-29(24,30)7/h19,21-26,32-34H,3,10-18H2,1-2,4-9H3
InChI Key RXGASPGUGIJNNX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H54O3
Molecular Weight 474.80 g/mol
Exact Mass 474.40729558 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 7.70
Atomic LogP (AlogP) 6.75
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-methyl-5-methylideneheptan-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 + 0.9964 99.64%
Caco-2 - 0.6146 61.46%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5551 55.51%
OATP2B1 inhibitior - 0.5752 57.52%
OATP1B1 inhibitior + 0.8695 86.95%
OATP1B3 inhibitior + 0.8754 87.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.4690 46.90%
P-glycoprotein inhibitior - 0.6104 61.04%
P-glycoprotein substrate - 0.7557 75.57%
CYP3A4 substrate + 0.6610 66.10%
CYP2C9 substrate - 0.5811 58.11%
CYP2D6 substrate - 0.7340 73.40%
CYP3A4 inhibition - 0.7308 73.08%
CYP2C9 inhibition - 0.9157 91.57%
CYP2C19 inhibition - 0.8603 86.03%
CYP2D6 inhibition - 0.9534 95.34%
CYP1A2 inhibition - 0.9402 94.02%
CYP2C8 inhibition - 0.6322 63.22%
CYP inhibitory promiscuity - 0.6170 61.70%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6612 66.12%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9157 91.57%
Skin irritation + 0.5396 53.96%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3887 38.87%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.7457 74.57%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8576 85.76%
Acute Oral Toxicity (c) I 0.7152 71.52%
Estrogen receptor binding + 0.6992 69.92%
Androgen receptor binding + 0.7279 72.79%
Thyroid receptor binding + 0.6190 61.90%
Glucocorticoid receptor binding + 0.7519 75.19%
Aromatase binding + 0.7407 74.07%
PPAR gamma + 0.6251 62.51%
Honey bee toxicity - 0.5990 59.90%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9952 99.52%

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 99.48% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.74% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 95.69% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.40% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.80% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.26% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.50% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.86% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.18% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.85% 95.58%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.70% 85.31%
CHEMBL206 P03372 Estrogen receptor alpha 85.58% 97.64%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.24% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 85.23% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.03% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.76% 89.05%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.86% 90.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.80% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 81.94% 98.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.98% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.81% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 80.68% 90.17%

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.
Alnus serrulatoides

Cross-Links

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PubChem 14707625
LOTUS LTS0001727
wikiData Q105247009