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17-(2,6-dihydroxy-6-methylhept-4-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-3,12,16-triol

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 748c32e8-c270-4435-bfc5-2429682d8d6e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 17-(2,6-dihydroxy-6-methylhept-4-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-3,12,16-triol
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CC(C4C(C)(CC=CC(C)(C)O)O)O)C)O)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CC(C4C(C)(CC=CC(C)(C)O)O)O)C)O)C)C
InChI InChI=1S/C30H52O5/c1-25(2,34)12-9-13-30(8,35)24-19(32)17-29(7)23(24)18(31)16-21-27(5)14-11-22(33)26(3,4)20(27)10-15-28(21,29)6/h9,12,18-24,31-35H,10-11,13-17H2,1-8H3
InChI Key XDCOXHMIJKGFNL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O5
Molecular Weight 492.70 g/mol
Exact Mass 492.38147475 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.44
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(2,6-dihydroxy-6-methylhept-4-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-3,12,16-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9862 98.62%
Caco-2 - 0.7034 70.34%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4952 49.52%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior + 0.8626 86.26%
OATP1B3 inhibitior + 0.9227 92.27%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7716 77.16%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.7393 73.93%
CYP3A4 substrate + 0.6994 69.94%
CYP2C9 substrate - 0.7657 76.57%
CYP2D6 substrate - 0.7563 75.63%
CYP3A4 inhibition - 0.8004 80.04%
CYP2C9 inhibition - 0.8804 88.04%
CYP2C19 inhibition - 0.8303 83.03%
CYP2D6 inhibition - 0.9642 96.42%
CYP1A2 inhibition - 0.8315 83.15%
CYP2C8 inhibition + 0.4654 46.54%
CYP inhibitory promiscuity - 0.7867 78.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.7021 70.21%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9336 93.36%
Skin irritation + 0.5757 57.57%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3634 36.34%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.6948 69.48%
skin sensitisation - 0.7086 70.86%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8429 84.29%
Acute Oral Toxicity (c) I 0.7322 73.22%
Estrogen receptor binding + 0.8011 80.11%
Androgen receptor binding + 0.7121 71.21%
Thyroid receptor binding + 0.6373 63.73%
Glucocorticoid receptor binding + 0.7170 71.70%
Aromatase binding + 0.7596 75.96%
PPAR gamma + 0.5904 59.04%
Honey bee toxicity - 0.6698 66.98%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9839 98.39%

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
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.68% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.29% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.99% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.91% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.51% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.72% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.80% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.00% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 86.84% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.70% 91.11%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.57% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.78% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.48% 96.61%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.40% 92.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.37% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.24% 91.03%
CHEMBL1937 Q92769 Histone deacetylase 2 84.49% 94.75%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 83.95% 97.34%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.91% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 83.50% 90.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.43% 85.31%
CHEMBL1914 P06276 Butyrylcholinesterase 82.86% 95.00%
CHEMBL1871 P10275 Androgen Receptor 81.35% 96.43%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.57% 90.24%
CHEMBL1977 P11473 Vitamin D receptor 80.32% 99.43%

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 confusa

Cross-Links

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PubChem 85403666
LOTUS LTS0274072
wikiData Q105325635