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Dimethyl 9-hydroxy-5a,5b,8,11a-tetramethyl-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-3a,8-dicarboxylate

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 246ef374-86dc-43e0-b898-4c8645a2b4f7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name dimethyl 9-hydroxy-5a,5b,8,11a-tetramethyl-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-3a,8-dicarboxylate
SMILES (Canonical) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)OC)O)C)C(=O)OC
SMILES (Isomeric) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)OC)O)C)C(=O)OC
InChI InChI=1S/C32H50O5/c1-19(2)20-11-16-32(27(35)37-8)18-17-29(4)21(25(20)32)9-10-22-28(3)14-13-24(33)31(6,26(34)36-7)23(28)12-15-30(22,29)5/h20-25,33H,1,9-18H2,2-8H3
InChI Key PSMBCSNLCOGQNH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O5
Molecular Weight 514.70 g/mol
Exact Mass 514.36582469 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 8.10
Atomic LogP (AlogP) 6.33
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dimethyl 9-hydroxy-5a,5b,8,11a-tetramethyl-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-3a,8-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 - 0.6608 66.08%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7861 78.61%
OATP2B1 inhibitior - 0.7076 70.76%
OATP1B1 inhibitior + 0.9198 91.98%
OATP1B3 inhibitior - 0.3756 37.56%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6624 66.24%
BSEP inhibitior + 0.7139 71.39%
P-glycoprotein inhibitior - 0.4404 44.04%
P-glycoprotein substrate - 0.6138 61.38%
CYP3A4 substrate + 0.7057 70.57%
CYP2C9 substrate - 0.6346 63.46%
CYP2D6 substrate - 0.7958 79.58%
CYP3A4 inhibition - 0.7907 79.07%
CYP2C9 inhibition - 0.8033 80.33%
CYP2C19 inhibition - 0.8171 81.71%
CYP2D6 inhibition - 0.9673 96.73%
CYP1A2 inhibition - 0.6487 64.87%
CYP2C8 inhibition + 0.5197 51.97%
CYP inhibitory promiscuity - 0.9618 96.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6194 61.94%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9044 90.44%
Skin irritation + 0.6332 63.32%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4219 42.19%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.8948 89.48%
skin sensitisation - 0.8118 81.18%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7061 70.61%
Acute Oral Toxicity (c) I 0.3358 33.58%
Estrogen receptor binding + 0.7266 72.66%
Androgen receptor binding + 0.7814 78.14%
Thyroid receptor binding + 0.5894 58.94%
Glucocorticoid receptor binding + 0.7611 76.11%
Aromatase binding + 0.7239 72.39%
PPAR gamma + 0.6029 60.29%
Honey bee toxicity - 0.5959 59.59%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9962 99.62%

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
CHEMBL4040 P28482 MAP kinase ERK2 97.68% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.96% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.28% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.77% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 91.22% 91.19%
CHEMBL233 P35372 Mu opioid receptor 89.08% 97.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.30% 92.94%
CHEMBL2581 P07339 Cathepsin D 87.43% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.00% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.99% 96.95%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 85.63% 91.83%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.50% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.11% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.10% 97.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.71% 93.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.36% 92.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.65% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.47% 95.89%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.39% 98.99%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.99% 96.77%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.95% 99.17%
CHEMBL5028 O14672 ADAM10 82.76% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.85% 100.00%
CHEMBL1871 P10275 Androgen Receptor 81.26% 96.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.23% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.83% 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 14466873
LOTUS LTS0160777
wikiData Q105214259