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[(1S,3bR,4R,5aR,10aR,10bR,12aS)-1-[(3S,5S,6R)-5,6-dihydroxy-7,7-dimethyloxepan-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 146ca1a3-b48c-4229-a5d8-6c85ed2b0482
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [(1S,3bR,4R,5aR,10aR,10bR,12aS)-1-[(3S,5S,6R)-5,6-dihydroxy-7,7-dimethyloxepan-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(C(OC5)(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](C(OC5)(C)C)O)O)C)C
InChI InChI=1S/C32H48O7/c1-18(33)38-25-16-24-28(2,3)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(36)29(4,5)37-17-19/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 OTRBJFPFSWOFPT-NAFAWPMISA-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 4.60
Atomic LogP (AlogP) 4.74
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 2

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,5S,6R)-5,6-dihydroxy-7,7-dimethyloxepan-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 + 0.9776 97.76%
Caco-2 - 0.7303 73.03%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8762 87.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8149 81.49%
OATP1B3 inhibitior + 0.9062 90.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8276 82.76%
BSEP inhibitior + 0.8430 84.30%
P-glycoprotein inhibitior + 0.7314 73.14%
P-glycoprotein substrate - 0.5222 52.22%
CYP3A4 substrate + 0.7488 74.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8984 89.84%
CYP3A4 inhibition - 0.8368 83.68%
CYP2C9 inhibition - 0.6711 67.11%
CYP2C19 inhibition - 0.8814 88.14%
CYP2D6 inhibition - 0.9512 95.12%
CYP1A2 inhibition - 0.8587 85.87%
CYP2C8 inhibition + 0.6056 60.56%
CYP inhibitory promiscuity - 0.9555 95.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5017 50.17%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9408 94.08%
Skin irritation + 0.4923 49.23%
Skin corrosion - 0.9376 93.76%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3698 36.98%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6246 62.46%
skin sensitisation - 0.8839 88.39%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) I 0.4848 48.48%
Estrogen receptor binding + 0.7394 73.94%
Androgen receptor binding + 0.7107 71.07%
Thyroid receptor binding + 0.5461 54.61%
Glucocorticoid receptor binding + 0.7273 72.73%
Aromatase binding + 0.6753 67.53%
PPAR gamma + 0.6619 66.19%
Honey bee toxicity - 0.7336 73.36%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9942 99.42%

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 97.15% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.05% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.89% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 90.43% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.07% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.61% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.54% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.48% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.86% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.70% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.70% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 84.24% 94.75%
CHEMBL5028 O14672 ADAM10 84.20% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.49% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.89% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.47% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.51% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.40% 97.25%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.20% 97.28%

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 101193285
LOTUS LTS0216568
wikiData Q105199764