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[(1S,3bR,4R,5aR,10aR,10bR,12aS)-1-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-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 b2d25d84-95af-4d02-bfb0-2a622b000f61
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(1S,3bR,4R,5aR,10aR,10bR,12aS)-1-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2C(OC(=O)C=CC2(C3C1(C4=CCC(C4(CC3)C)C5CC(C(OC5)C(C)(C)O)O)C)C)(C)C
SMILES (Isomeric) CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)OC2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@H]([C@@H](OC5)C(C)(C)O)O)C)C
InChI InChI=1S/C32H48O7/c1-18(33)38-25-16-24-29(4,5)39-26(35)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,25)8)19-15-21(34)27(37-17-19)28(2,3)36/h10,12,14,19-21,23-25,27,34,36H,9,11,13,15-17H2,1-8H3/t19-,20+,21-,23-,24+,25-,27-,30+,31-,32+/m1/s1
InChI Key DJKOBTFCMMCNTH-FPLHMMSFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O7
Molecular Weight 544.70 g/mol
Exact Mass 544.34000387 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.74
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3bR,4R,5aR,10aR,10bR,12aS)-1-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-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 + 0.9469 94.69%
Caco-2 - 0.7384 73.84%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8417 84.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8285 82.85%
OATP1B3 inhibitior + 0.9595 95.95%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8715 87.15%
P-glycoprotein inhibitior + 0.7550 75.50%
P-glycoprotein substrate + 0.5358 53.58%
CYP3A4 substrate + 0.7551 75.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9057 90.57%
CYP3A4 inhibition - 0.8443 84.43%
CYP2C9 inhibition - 0.8341 83.41%
CYP2C19 inhibition - 0.9381 93.81%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.8881 88.81%
CYP2C8 inhibition + 0.7013 70.13%
CYP inhibitory promiscuity - 0.9181 91.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5319 53.19%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9413 94.13%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6548 65.48%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6163 61.63%
skin sensitisation - 0.8789 87.89%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6108 61.08%
Acute Oral Toxicity (c) I 0.5864 58.64%
Estrogen receptor binding + 0.7202 72.02%
Androgen receptor binding + 0.7158 71.58%
Thyroid receptor binding + 0.5193 51.93%
Glucocorticoid receptor binding + 0.7229 72.29%
Aromatase binding + 0.6588 65.88%
PPAR gamma + 0.7105 71.05%
Honey bee toxicity - 0.7112 71.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9838 98.38%

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 96.48% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.03% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.21% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.03% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.46% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.21% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.10% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.19% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 88.09% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.95% 97.09%
CHEMBL5028 O14672 ADAM10 87.00% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.93% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 86.62% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.92% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.89% 97.28%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.78% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.11% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.05% 95.56%
CHEMBL1871 P10275 Androgen Receptor 83.58% 96.43%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.12% 97.21%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.52% 100.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.19% 88.84%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.84% 96.09%
CHEMBL2581 P07339 Cathepsin D 80.61% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.19% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.11% 86.33%

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.
Luvunga sarmentosa

Cross-Links

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PubChem 162892604
LOTUS LTS0124163
wikiData Q104982356