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(3S,5aS,7aS,8E,10aR,10bS)-8-[(2R,4aS,8aS)-2-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,7,8,8a-hexahydro-2H-chromen-6-ylidene]-4,4,7a,10b-tetramethyl-2,3,5a,6,7,9,10,10a-octahydro-1H-indeno[5,4-b]oxepin-3-ol

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 402eb9e2-25f0-4a08-b7a7-adb5e15e0783
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5aS,7aS,8E,10aR,10bS)-8-[(2R,4aS,8aS)-2-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,7,8,8a-hexahydro-2H-chromen-6-ylidene]-4,4,7a,10b-tetramethyl-2,3,5a,6,7,9,10,10a-octahydro-1H-indeno[5,4-b]oxepin-3-ol
SMILES (Canonical) CC1(C(CCC2(C3CCC(=C4CCC5C(C4)(CCC(O5)C(C)(C)O)C)C3(CCC2O1)C)C)O)C
SMILES (Isomeric) C[C@@]12CC[C@@H](O[C@H]1CC/C(=C\3/CC[C@@H]4[C@@]3(CC[C@H]5[C@]4(CC[C@@H](C(O5)(C)C)O)C)C)/C2)C(C)(C)O
InChI InChI=1S/C30H50O4/c1-26(2,32)23-13-15-28(5)18-19(8-11-24(28)33-23)20-9-10-21-29(20,6)17-14-25-30(21,7)16-12-22(31)27(3,4)34-25/h21-25,31-32H,8-18H2,1-7H3/b20-19+/t21-,22+,23-,24+,25+,28+,29-,30+/m1/s1
InChI Key GIKUOJSQBOCOPX-KEKGPMPRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O4
Molecular Weight 474.70 g/mol
Exact Mass 474.37091007 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 4.90
Atomic LogP (AlogP) 6.33
H-Bond Acceptor 4
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 (3S,5aS,7aS,8E,10aR,10bS)-8-[(2R,4aS,8aS)-2-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,7,8,8a-hexahydro-2H-chromen-6-ylidene]-4,4,7a,10b-tetramethyl-2,3,5a,6,7,9,10,10a-octahydro-1H-indeno[5,4-b]oxepin-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9842 98.42%
Caco-2 - 0.5401 54.01%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6791 67.91%
OATP2B1 inhibitior - 0.7190 71.90%
OATP1B1 inhibitior + 0.8999 89.99%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.7179 71.79%
P-glycoprotein inhibitior - 0.4812 48.12%
P-glycoprotein substrate - 0.6406 64.06%
CYP3A4 substrate + 0.6747 67.47%
CYP2C9 substrate - 0.7722 77.22%
CYP2D6 substrate - 0.7344 73.44%
CYP3A4 inhibition - 0.8357 83.57%
CYP2C9 inhibition - 0.8572 85.72%
CYP2C19 inhibition - 0.8558 85.58%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.8403 84.03%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8587 85.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6044 60.44%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9170 91.70%
Skin irritation - 0.5517 55.17%
Skin corrosion - 0.9349 93.49%
Ames mutagenesis - 0.5891 58.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7134 71.34%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6823 68.23%
skin sensitisation - 0.7708 77.08%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7323 73.23%
Acute Oral Toxicity (c) III 0.3876 38.76%
Estrogen receptor binding + 0.7697 76.97%
Androgen receptor binding + 0.6745 67.45%
Thyroid receptor binding + 0.6177 61.77%
Glucocorticoid receptor binding + 0.8021 80.21%
Aromatase binding + 0.7043 70.43%
PPAR gamma + 0.5413 54.13%
Honey bee toxicity - 0.8136 81.36%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9634 96.34%

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 91.40% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.39% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.57% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.14% 100.00%
CHEMBL1871 P10275 Androgen Receptor 89.02% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.57% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.54% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.33% 93.04%
CHEMBL259 P32245 Melanocortin receptor 4 85.56% 95.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.42% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.66% 95.89%
CHEMBL2581 P07339 Cathepsin D 82.19% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.12% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.04% 96.77%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.71% 97.47%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.68% 89.05%
CHEMBL3401 O75469 Pregnane X receptor 81.08% 94.73%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.05% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.04% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 80.82% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.57% 92.62%

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 15378865
LOTUS LTS0214246
wikiData Q105009076