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17-(2-hydroxy-6-methylhept-5-en-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-3,16-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 c8883e50-4055-44b5-a426-2a0e6a99af60
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 17-(2-hydroxy-6-methylhept-5-en-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-3,16-diol
SMILES (Canonical) CC(=CCCC(C)(C1C2CCC3C4(CCC(C(C4CCC3(C2(CC1O)C)C)(C)C)O)C)O)C
SMILES (Isomeric) CC(=CCCC(C)(C1C2CCC3C4(CCC(C(C4CCC3(C2(CC1O)C)C)(C)C)O)C)O)C
InChI InChI=1S/C30H52O3/c1-19(2)10-9-15-30(8,33)25-20-11-12-23-27(5)16-14-24(32)26(3,4)22(27)13-17-28(23,6)29(20,7)18-21(25)31/h10,20-25,31-33H,9,11-18H2,1-8H3
InChI Key BQFBQOYEINUWLM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O3
Molecular Weight 460.70 g/mol
Exact Mass 460.39164552 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 7.90
Atomic LogP (AlogP) 6.50
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(2-hydroxy-6-methylhept-5-en-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-3,16-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 - 0.5526 55.26%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4600 46.00%
OATP2B1 inhibitior - 0.5768 57.68%
OATP1B1 inhibitior + 0.9037 90.37%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8683 86.83%
P-glycoprotein inhibitior - 0.5456 54.56%
P-glycoprotein substrate - 0.8049 80.49%
CYP3A4 substrate + 0.6991 69.91%
CYP2C9 substrate - 0.5811 58.11%
CYP2D6 substrate - 0.7340 73.40%
CYP3A4 inhibition - 0.8253 82.53%
CYP2C9 inhibition - 0.8357 83.57%
CYP2C19 inhibition - 0.8110 81.10%
CYP2D6 inhibition - 0.9521 95.21%
CYP1A2 inhibition - 0.9053 90.53%
CYP2C8 inhibition - 0.6418 64.18%
CYP inhibitory promiscuity - 0.5787 57.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5968 59.68%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9193 91.93%
Skin irritation + 0.5429 54.29%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7095 70.95%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.7576 75.76%
skin sensitisation - 0.6120 61.20%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8956 89.56%
Acute Oral Toxicity (c) I 0.8149 81.49%
Estrogen receptor binding + 0.7671 76.71%
Androgen receptor binding + 0.7200 72.00%
Thyroid receptor binding + 0.6646 66.46%
Glucocorticoid receptor binding + 0.7404 74.04%
Aromatase binding + 0.7758 77.58%
PPAR gamma + 0.6744 67.44%
Honey bee toxicity - 0.6267 62.67%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9857 98.57%

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 96.67% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.73% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.61% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 91.14% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.77% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.75% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.14% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.90% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.98% 85.31%
CHEMBL325 Q13547 Histone deacetylase 1 87.67% 95.92%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.45% 95.58%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.94% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 85.88% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.36% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.09% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 84.94% 95.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.21% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.13% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.98% 92.94%
CHEMBL237 P41145 Kappa opioid receptor 81.58% 98.10%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.38% 92.86%
CHEMBL1914 P06276 Butyrylcholinesterase 81.15% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.96% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 80.90% 97.64%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.87% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 80.31% 97.05%

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.
Commiphora kua

Cross-Links

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PubChem 85082126
LOTUS LTS0194776
wikiData Q104944315