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1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-2H-cyclopenta[a]chrysene-1,3,9,12-tetrol

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 90b31c7a-90f7-4e41-80e6-f6e6009a87d4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-2H-cyclopenta[a]chrysene-1,3,9,12-tetrol
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1O)C)C(CC4C3(CCC5(C4C(CC5O)(C(C)(C)O)O)C)C)O)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1O)C)C(CC4C3(CCC5(C4C(CC5O)(C(C)(C)O)O)C)C)O)C)C
InChI InChI=1S/C30H52O5/c1-24(2)19-9-12-29(8)23(26(19,5)11-10-20(24)32)18(31)15-17-22-27(6,13-14-28(17,29)7)21(33)16-30(22,35)25(3,4)34/h17-23,31-35H,9-16H2,1-8H3
InChI Key AWJCJQZBTQTOOQ-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 4.60
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-2H-cyclopenta[a]chrysene-1,3,9,12-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9611 96.11%
Caco-2 - 0.7179 71.79%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5426 54.26%
OATP2B1 inhibitior - 0.5829 58.29%
OATP1B1 inhibitior + 0.9038 90.38%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior - 0.5903 59.03%
P-glycoprotein inhibitior - 0.7031 70.31%
P-glycoprotein substrate - 0.7433 74.33%
CYP3A4 substrate + 0.6986 69.86%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.7294 72.94%
CYP3A4 inhibition - 0.8922 89.22%
CYP2C9 inhibition - 0.8472 84.72%
CYP2C19 inhibition - 0.8116 81.16%
CYP2D6 inhibition - 0.9639 96.39%
CYP1A2 inhibition - 0.7009 70.09%
CYP2C8 inhibition - 0.6427 64.27%
CYP inhibitory promiscuity - 0.9652 96.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6663 66.63%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8812 88.12%
Skin irritation + 0.5745 57.45%
Skin corrosion - 0.9029 90.29%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4918 49.18%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6051 60.51%
skin sensitisation - 0.7582 75.82%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8378 83.78%
Acute Oral Toxicity (c) III 0.3972 39.72%
Estrogen receptor binding + 0.7727 77.27%
Androgen receptor binding + 0.7101 71.01%
Thyroid receptor binding + 0.6125 61.25%
Glucocorticoid receptor binding + 0.6924 69.24%
Aromatase binding + 0.7043 70.43%
PPAR gamma + 0.5748 57.48%
Honey bee toxicity - 0.7358 73.58%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9530 95.30%

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 98.37% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.88% 82.69%
CHEMBL1914 P06276 Butyrylcholinesterase 95.84% 95.00%
CHEMBL259 P32245 Melanocortin receptor 4 94.16% 95.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.83% 96.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.63% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.94% 97.09%
CHEMBL204 P00734 Thrombin 91.46% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.74% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.52% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.04% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.00% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.57% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 87.29% 95.93%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.29% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.65% 94.45%
CHEMBL1871 P10275 Androgen Receptor 85.30% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.62% 96.61%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.38% 91.03%
CHEMBL2996 Q05655 Protein kinase C delta 82.59% 97.79%
CHEMBL206 P03372 Estrogen receptor alpha 82.27% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.27% 95.89%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.71% 95.00%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 81.44% 95.42%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.89% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 80.69% 90.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.44% 85.31%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.41% 93.04%
CHEMBL1902 P62942 FK506-binding protein 1A 80.11% 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.
Salvia wagneriana

Cross-Links

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PubChem 163044390
LOTUS LTS0112032
wikiData Q104920067