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8-[2-(6-Amino-1,1,3,3-tetramethyl-4,9-dihydroindeno[2,1-c]pyran-7-yl)-2-oxoethyl]-10a-hydroxy-3-(2-hydroxypropan-2-yl)-6a,7-dimethyl-2-oxo-4a,5,6,8,9,10-hexahydrobenzo[f]chromene-7-carboxylic acid

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 3178a677-9ab4-4e66-863a-4357aab8e9c7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name 8-[2-(6-amino-1,1,3,3-tetramethyl-4,9-dihydroindeno[2,1-c]pyran-7-yl)-2-oxoethyl]-10a-hydroxy-3-(2-hydroxypropan-2-yl)-6a,7-dimethyl-2-oxo-4a,5,6,8,9,10-hexahydrobenzo[f]chromene-7-carboxylic acid
SMILES (Canonical) CC1(CC2=C(CC3=CC(=C(C=C32)N)C(=O)CC4CCC5(C6=CC(=O)C(OC6CCC5(C4(C)C(=O)O)C)C(C)(C)O)O)C(O1)(C)C)C
SMILES (Isomeric) CC1(CC2=C(CC3=CC(=C(C=C32)N)C(=O)CC4CCC5(C6=CC(=O)C(OC6CCC5(C4(C)C(=O)O)C)C(C)(C)O)O)C(O1)(C)C)C
InChI InChI=1S/C37H49NO8/c1-32(2)18-23-21-16-26(38)22(13-19(21)14-24(23)34(5,6)46-32)27(39)15-20-9-12-37(44)25-17-28(40)30(33(3,4)43)45-29(25)10-11-35(37,7)36(20,8)31(41)42/h13,16-17,20,29-30,43-44H,9-12,14-15,18,38H2,1-8H3,(H,41,42)
InChI Key YXXVAYATRZYNNA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H49NO8
Molecular Weight 635.80 g/mol
Exact Mass 635.34581752 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 5.19
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[2-(6-Amino-1,1,3,3-tetramethyl-4,9-dihydroindeno[2,1-c]pyran-7-yl)-2-oxoethyl]-10a-hydroxy-3-(2-hydroxypropan-2-yl)-6a,7-dimethyl-2-oxo-4a,5,6,8,9,10-hexahydrobenzo[f]chromene-7-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9538 95.38%
Caco-2 - 0.8041 80.41%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5349 53.49%
OATP2B1 inhibitior - 0.5697 56.97%
OATP1B1 inhibitior + 0.8216 82.16%
OATP1B3 inhibitior + 0.8961 89.61%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9543 95.43%
P-glycoprotein inhibitior + 0.7792 77.92%
P-glycoprotein substrate + 0.7049 70.49%
CYP3A4 substrate + 0.7161 71.61%
CYP2C9 substrate - 0.8116 81.16%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.6296 62.96%
CYP2C9 inhibition - 0.7898 78.98%
CYP2C19 inhibition - 0.7715 77.15%
CYP2D6 inhibition - 0.9051 90.51%
CYP1A2 inhibition - 0.5347 53.47%
CYP2C8 inhibition + 0.6726 67.26%
CYP inhibitory promiscuity - 0.7872 78.72%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4321 43.21%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9215 92.15%
Skin irritation - 0.6796 67.96%
Skin corrosion - 0.9231 92.31%
Ames mutagenesis - 0.5070 50.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5813 58.13%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5192 51.92%
skin sensitisation - 0.8290 82.90%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.7554 75.54%
Acute Oral Toxicity (c) III 0.5200 52.00%
Estrogen receptor binding + 0.7757 77.57%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding + 0.6489 64.89%
Glucocorticoid receptor binding + 0.8190 81.90%
Aromatase binding + 0.7390 73.90%
PPAR gamma + 0.6767 67.67%
Honey bee toxicity - 0.7603 76.03%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9908 99.08%

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 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.62% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 91.16% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.98% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.00% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.83% 86.33%
CHEMBL2581 P07339 Cathepsin D 88.60% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.54% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.38% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.34% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.25% 89.00%
CHEMBL4208 P20618 Proteasome component C5 86.97% 90.00%
CHEMBL4581 P52732 Kinesin-like protein 1 86.61% 93.18%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.62% 90.24%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.32% 96.38%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.31% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.31% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.77% 93.04%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.39% 95.71%
CHEMBL1902 P62942 FK506-binding protein 1A 82.94% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.54% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.47% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.84% 100.00%
CHEMBL5028 O14672 ADAM10 80.51% 97.50%

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 163051997
LOTUS LTS0015271
wikiData Q105368291