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3a-(Hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-7,9-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 4d9b71c8-425e-4925-b7d8-0a2291f64ca4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-7,9-diol
SMILES (Canonical) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5C(CC4(C3(CC2)C)C)O)(C)C)O)C)CO
SMILES (Isomeric) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5C(CC4(C3(CC2)C)C)O)(C)C)O)C)CO
InChI InChI=1S/C30H50O3/c1-18(2)19-10-13-30(17-31)15-14-28(6)20(24(19)30)8-9-22-27(5)12-11-23(33)26(3,4)25(27)21(32)16-29(22,28)7/h19-25,31-33H,1,8-17H2,2-7H3
InChI Key UIMQXVMTMZJGCO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O3
Molecular Weight 458.70 g/mol
Exact Mass 458.37599545 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 6.90
Atomic LogP (AlogP) 5.97
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3a-(Hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-7,9-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9952 99.52%
Caco-2 - 0.6329 63.29%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5588 55.88%
OATP2B1 inhibitior - 0.5799 57.99%
OATP1B1 inhibitior + 0.9273 92.73%
OATP1B3 inhibitior + 0.9441 94.41%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5926 59.26%
BSEP inhibitior - 0.4598 45.98%
P-glycoprotein inhibitior - 0.8399 83.99%
P-glycoprotein substrate - 0.5516 55.16%
CYP3A4 substrate + 0.6864 68.64%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7222 72.22%
CYP3A4 inhibition - 0.7279 72.79%
CYP2C9 inhibition - 0.8892 88.92%
CYP2C19 inhibition - 0.9263 92.63%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.9350 93.50%
CYP2C8 inhibition + 0.4830 48.30%
CYP inhibitory promiscuity - 0.6786 67.86%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6800 68.00%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.5927 59.27%
Skin corrosion - 0.9611 96.11%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4085 40.85%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.7009 70.09%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6653 66.53%
Acute Oral Toxicity (c) III 0.6425 64.25%
Estrogen receptor binding + 0.7801 78.01%
Androgen receptor binding + 0.7534 75.34%
Thyroid receptor binding + 0.5791 57.91%
Glucocorticoid receptor binding + 0.7097 70.97%
Aromatase binding + 0.6962 69.62%
PPAR gamma + 0.5174 51.74%
Honey bee toxicity - 0.7369 73.69%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9889 98.89%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.98% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.38% 96.09%
CHEMBL204 P00734 Thrombin 92.34% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.18% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.43% 96.38%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 89.94% 95.42%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.55% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 89.43% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.55% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.20% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.15% 94.75%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 88.10% 87.16%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.35% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.96% 91.11%
CHEMBL2581 P07339 Cathepsin D 86.31% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 85.77% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.49% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 85.08% 95.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.07% 95.89%
CHEMBL2664 P23526 Adenosylhomocysteinase 84.75% 86.67%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.94% 92.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.67% 92.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.64% 96.95%
CHEMBL1914 P06276 Butyrylcholinesterase 81.87% 95.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.08% 99.17%
CHEMBL233 P35372 Mu opioid receptor 80.91% 97.93%
CHEMBL1871 P10275 Androgen Receptor 80.81% 96.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.48% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 72812645
LOTUS LTS0166709
wikiData Q105273482