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[(4aS,11aS,11bS,13aR)-7-acetyloxy-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-2-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 ca4c4797-e2fe-4ed6-82be-c4e8ebfc0bb4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(4aS,11aS,11bS,13aR)-7-acetyloxy-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-2-yl] acetate
SMILES (Canonical) CC1=CC(=C2C(=C1OC)CC3C2(CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C)OC(=O)C
SMILES (Isomeric) CC1=CC(=C2C(=C1OC)C[C@@H]3C2(CCC4[C@@]3(CC[C@@H]5[C@]4(CCC(C5(C)C)OC(=O)C)C)C)C)OC(=O)C
InChI InChI=1S/C32H46O5/c1-18-16-22(36-19(2)33)27-21(28(18)35-9)17-25-31(7)13-10-23-29(4,5)26(37-20(3)34)12-15-30(23,6)24(31)11-14-32(25,27)8/h16,23-26H,10-15,17H2,1-9H3/t23-,24?,25-,26?,30+,31-,32?/m0/s1
InChI Key QXFYOHJPYUBNJR-RKBNJOQYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H46O5
Molecular Weight 510.70 g/mol
Exact Mass 510.33452456 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 8.10
Atomic LogP (AlogP) 6.94
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(4aS,11aS,11bS,13aR)-7-acetyloxy-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-2-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 + 0.9959 99.59%
Caco-2 - 0.6079 60.79%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8694 86.94%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.8849 88.49%
OATP1B3 inhibitior + 0.9634 96.34%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9840 98.40%
P-glycoprotein inhibitior + 0.7914 79.14%
P-glycoprotein substrate - 0.7317 73.17%
CYP3A4 substrate + 0.7022 70.22%
CYP2C9 substrate - 0.8074 80.74%
CYP2D6 substrate - 0.7799 77.99%
CYP3A4 inhibition - 0.6923 69.23%
CYP2C9 inhibition - 0.6328 63.28%
CYP2C19 inhibition - 0.7953 79.53%
CYP2D6 inhibition - 0.9567 95.67%
CYP1A2 inhibition - 0.6706 67.06%
CYP2C8 inhibition + 0.5905 59.05%
CYP inhibitory promiscuity - 0.9070 90.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8020 80.20%
Carcinogenicity (trinary) Non-required 0.6315 63.15%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8667 86.67%
Skin irritation - 0.6775 67.75%
Skin corrosion - 0.9659 96.59%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6653 66.53%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6584 65.84%
skin sensitisation - 0.9221 92.21%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7901 79.01%
Acute Oral Toxicity (c) III 0.5017 50.17%
Estrogen receptor binding + 0.8164 81.64%
Androgen receptor binding + 0.6497 64.97%
Thyroid receptor binding + 0.6119 61.19%
Glucocorticoid receptor binding + 0.8022 80.22%
Aromatase binding + 0.7549 75.49%
PPAR gamma + 0.7691 76.91%
Honey bee toxicity - 0.7293 72.93%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.56% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 93.63% 91.19%
CHEMBL4302 P08183 P-glycoprotein 1 92.45% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.30% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.94% 86.33%
CHEMBL2535 P11166 Glucose transporter 89.39% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.39% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.07% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.46% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.03% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.37% 95.89%
CHEMBL2581 P07339 Cathepsin D 84.96% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.87% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.08% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.54% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.87% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.55% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.83% 99.17%
CHEMBL5028 O14672 ADAM10 81.36% 97.50%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.07% 100.00%
CHEMBL2056 P21728 Dopamine D1 receptor 80.05% 91.00%

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 163189260
LOTUS LTS0043227
wikiData Q105229591