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[(1S,3aR,5aS,5bR,7aR,9S,11aR,11bS,13bS)-3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate

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 2bb40769-365d-49c7-a85c-64e1a3bcab77
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Delta-7-steroids
IUPAC Name [(1S,3aR,5aS,5bR,7aR,9S,11aR,11bS,13bS)-3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
SMILES (Canonical) CC(C)C1CCC2(C1C3=CCC4C(C3(CC2)C)CCC5C4(CCC(C5(C)C)OC(=O)C)C)C
SMILES (Isomeric) CC(C)[C@@H]1CC[C@]2([C@H]1C3=CC[C@H]4[C@H]([C@@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C
InChI InChI=1S/C31H50O2/c1-19(2)21-13-15-29(6)17-18-30(7)22-11-12-25-28(4,5)26(33-20(3)32)14-16-31(25,8)23(22)9-10-24(30)27(21)29/h10,19,21-23,25-27H,9,11-18H2,1-8H3/t21-,22+,23-,25-,26-,27+,29+,30-,31+/m0/s1
InChI Key DUTZKCHROWOSEJ-OXVQZCRCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O2
Molecular Weight 454.70 g/mol
Exact Mass 454.381080833 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.20
Atomic LogP (AlogP) 8.21
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3aR,5aS,5bR,7aR,9S,11aR,11bS,13bS)-3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5485 54.85%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6935 69.35%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.8740 87.40%
OATP1B3 inhibitior + 0.9179 91.79%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7301 73.01%
P-glycoprotein inhibitior - 0.4376 43.76%
P-glycoprotein substrate - 0.7876 78.76%
CYP3A4 substrate + 0.7070 70.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8574 85.74%
CYP2C9 inhibition - 0.8857 88.57%
CYP2C19 inhibition + 0.7514 75.14%
CYP2D6 inhibition - 0.9468 94.68%
CYP1A2 inhibition - 0.8916 89.16%
CYP2C8 inhibition + 0.4753 47.53%
CYP inhibitory promiscuity - 0.7872 78.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Warning 0.4822 48.22%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9200 92.00%
Skin irritation + 0.5884 58.84%
Skin corrosion - 0.9830 98.30%
Ames mutagenesis - 0.7437 74.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3830 38.30%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7765 77.65%
skin sensitisation + 0.6416 64.16%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7937 79.37%
Acute Oral Toxicity (c) III 0.8233 82.33%
Estrogen receptor binding + 0.7812 78.12%
Androgen receptor binding + 0.6688 66.88%
Thyroid receptor binding + 0.6140 61.40%
Glucocorticoid receptor binding + 0.8085 80.85%
Aromatase binding + 0.6627 66.27%
PPAR gamma + 0.6644 66.44%
Honey bee toxicity - 0.6975 69.75%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5950 59.50%
Fish aquatic toxicity + 0.9968 99.68%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.11% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.34% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.09% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.62% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.96% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.65% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.12% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 86.38% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.86% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.24% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.49% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.68% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.06% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.69% 94.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.16% 95.71%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.15% 85.30%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.05% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.37% 93.56%
CHEMBL5028 O14672 ADAM10 80.11% 97.50%

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.
Proteopsis argentea

Cross-Links

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PubChem 162945059
LOTUS LTS0070070
wikiData Q104989426