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(1S,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-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 445c0b51-216b-462f-967b-6c5234263e4b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h18-25,31-32H,9-17H2,1-8H3/t19-,20+,21-,22-,23-,24+,25+,27+,28+,29+,30-/m0/s1
InChI Key DJRQKAYIDMTVGM-AXLUDCLJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O2
Molecular Weight 444.70 g/mol
Exact Mass 444.396730897 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 9.00
Atomic LogP (AlogP) 7.08
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 - 0.5752 57.52%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.6358 63.58%
OATP2B1 inhibitior - 0.5835 58.35%
OATP1B1 inhibitior + 0.8999 89.99%
OATP1B3 inhibitior + 0.9558 95.58%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5773 57.73%
P-glycoprotein inhibitior - 0.7857 78.57%
P-glycoprotein substrate - 0.7578 75.78%
CYP3A4 substrate + 0.6487 64.87%
CYP2C9 substrate - 0.6165 61.65%
CYP2D6 substrate + 0.3527 35.27%
CYP3A4 inhibition - 0.9304 93.04%
CYP2C9 inhibition - 0.7951 79.51%
CYP2C19 inhibition - 0.8337 83.37%
CYP2D6 inhibition - 0.9587 95.87%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.6724 67.24%
CYP inhibitory promiscuity - 0.8601 86.01%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6029 60.29%
Eye corrosion - 0.9796 97.96%
Eye irritation - 0.8607 86.07%
Skin irritation + 0.6035 60.35%
Skin corrosion - 0.8999 89.99%
Ames mutagenesis - 0.7764 77.64%
Human Ether-a-go-go-Related Gene inhibition - 0.5411 54.11%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.7448 74.48%
skin sensitisation - 0.6107 61.07%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6547 65.47%
Acute Oral Toxicity (c) III 0.4026 40.26%
Estrogen receptor binding + 0.7405 74.05%
Androgen receptor binding + 0.7430 74.30%
Thyroid receptor binding + 0.6252 62.52%
Glucocorticoid receptor binding + 0.7433 74.33%
Aromatase binding + 0.7126 71.26%
PPAR gamma + 0.5263 52.63%
Honey bee toxicity - 0.5793 57.93%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9126 91.26%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.13% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.84% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.05% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.93% 95.58%
CHEMBL1937 Q92769 Histone deacetylase 2 90.71% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.54% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.87% 82.69%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.47% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.76% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.75% 91.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.69% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.15% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.85% 100.00%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 85.44% 99.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.36% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.08% 91.24%
CHEMBL206 P03372 Estrogen receptor alpha 84.68% 97.64%
CHEMBL1914 P06276 Butyrylcholinesterase 84.17% 95.00%
CHEMBL4302 P08183 P-glycoprotein 1 84.13% 92.98%
CHEMBL259 P32245 Melanocortin receptor 4 84.09% 95.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.63% 92.88%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.27% 99.18%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.11% 99.17%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.68% 98.99%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 80.19% 97.25%

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 163003753
LOTUS LTS0013985
wikiData Q104982667